Historic Compounds

These historically useful compounds are commonly misused as probes in the current literature.

Post datesort descending Nid Title Note about actvity PubChem CID InChi Key SMILES string Path (URL of portal page)
04 Nov 2015 123 OTSSP167

Intended target=MELK; MELK knock-out cell lines remain sensitive to OST167 indicating that this compound mediates its anti-growth activity via another target (PMID: 28337968).

71543332 WZJUACDPTWDYSI-UHFFFAOYSA-N CC(=O)C1=CN=C2C=CC(=C3C=C(C(=O)C(=C3)Cl)Cl)NC2=C1NC4CCC(CC4)CN(C)C /otssp167
26 Jul 2016 619 JIB-04

Non selective compound, pan-active against multiple demethylases. Intended target: Jumonji protein demethylases. JIB-04 is a fragment that contains a promiscuous methylene hydrazine group. While chelation to metals by probes is okay depending on context, some degree of specificity is desired. JIB-04 lacks such specificity.

6519698 YHHFKWKMXWRVTJ-OQKWZONESA-N C1=CC=C(C=C1)C(=NNC2=NC=C(C=C2)Cl)C3=CC=CC=N3 /jib-04
26 Jul 2016 621 XMD17-109

While this compound is selective among the kinases, it also inhibits bromodomains. The bromodomain-binding activity is sufficient to explain all of the compound's reported biological activities.

71604307 XVBGRTMNFNMINE-UHFFFAOYSA-N CCOC1=C(C=CC(=C1)C(=O)N2CCC(CC2)N3CCN(CC3)C)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)C7CCCC7 /xmd17-109
26 Jul 2016 622 LY294002

Non selective compound; Intended target=PI3K. There are far better chemical probes for PI3K available.

3973 CZQHHVNHHHRRDU-UHFFFAOYSA-N C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4 /ly294002
31 Jul 2016 634 DZNep

This compound was initially reported as an inhibitor of SAH hydrolase and has been routinely applied at excessive concentrations as a catalytic EZH2 inhibitor. Arrowsmith et al., The promise and peril of chemical probes. Nat. Chem. Biol. 11, 536-41 (2015).

73087 OMKHWTRUYNAGFG-IEBDPFPHSA-N C1=CN=C(C2=C1N(C=N2)[C@@H]3C=C([C@H]([C@H]3O)O)CO)N /dznep
31 Jul 2016 636 AMI-1

Non-selective PRMT inhibitor; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

16760626 OEJIOAHFKHHDAW-UHFFFAOYSA-J C1=CC2=C(C=C(C=C2C=C1NC(=O)NC3=CC4=CC(=CC(=C4C=C3)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])[O-].[Na+].[Na+].[Na+].[Na+] /ami-1
01 Aug 2016 655 Chaetocin

Chaetocin is a nonspecific redox and covalently active compound. Arrowsmith et al., The promise and peril of chemical probes. Nat. Chem. Biol. 11, 536-41 (2015).

11657687 PZPPOCZWRGNKIR-PNVYSBBASA-N CN1C(=O)[C@@]23C[C@]4([C@@H](N2C(=O)[C@@]1(SS3)CO)NC5=CC=CC=C54)[C@]67C[C@]89C(=O)N([C@](C(=O)N8[C@H]6NC1=CC=CC=C71)(SS9)CO)C /chaetocin
03 Nov 2016 766 Epiblastin A

Epiblastin A inhibit casein kinase 1 (CK1) isoforms with half maximal inhibitory concentration (IC50) values of 33.5 μM, 6.9 μM, and 30.4 μM for CK1α, CK1δ, and CK1ɛ isoforms, respectively. Selectivity analysis revealed that it further inhibits brain-selective kinase 1 (BRSK1; IC50 = 24.2 ± 5.8 μM), eukaryotic elongation factor 2 kinase (EEF2K; IC50 = 27.4 ± 5.6 μM), epidermal growth factor receptor kinase (EGFR; IC50 = 8.3 ± 1.5 μM), Map kinase-interacting Ser/Thr kinase 2 (MKNK2; IC50 = 45.0 ± 10.3 μM), and receptor-interacting Ser/Thr kinase 2 (RIPK2; IC50 = 38.0 ± 11.3 μM). Given the low potency and poor selectivity we consider Epiblastin A an Historical Compound and we do not suggest its use to interrogate target activity in cells.

118987042 ZWNKKZSRANLVEW-UHFFFAOYSA-N C1=CC(=CC(=C1)Cl)C2=NC3=C(N=C2N)N=C(N=C3N)N /epiblastin
11 Nov 2016 778 Vorinostat

Pan-HDAC inhibitor. Bradner et al., Chemical Phylogenetics of Histone Deacetylases. Nat. Chem. Biol. 6, 238-43 (2010).

5311 WAEXFXRVDQXREF-UHFFFAOYSA-N C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO /vorinostat
11 Nov 2016 777 GF109203X

Due to its poor selectivity profile GF109203X is classified as Historical Compound.

2396 QMGUOJYZJKLOLH-UHFFFAOYSA-N CN(C)CCCN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54 /gf109203x
08 Dec 2016 913 Enzastaurin hydrochloride

Non selective compound: Intended target=PRKCB; Number of targets=104; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

176166 UUADYKVKJIMIPA-UHFFFAOYSA-N CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)C6CCN(CC6)CC7=CC=CC=N7.Cl /enzastaurin-hydrochloride
08 Dec 2016 881 Apomorphine

Non selective compound: Apormorphin is a nonselective dopamine agonist with activity against D2 and D1 like receptors as well as 5HT2 and alpha-adrenergic receptors.

6005 VMWNQDUVQKEIOC-CYBMUJFWSA-N CN1CCC2=CC=CC3=C2[C@H]1CC4=C3C(=C(C=C4)O)O /apomorphine
08 Dec 2016 897 Vandetanib

Non selective compound: Intended target=KDR; Number of targets=141; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

3081361 UHTHHESEBZOYNR-UHFFFAOYSA-N CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC /vandetanib
08 Dec 2016 924 Kinome_1194

Non selective compound: Intended target=PTK2; Number of targets=122; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

49830508 OWRXHGAFWZFFCW-UHFFFAOYSA-N CNS(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=CC(=C(C(=C3)OC)OC)OC /kinome1194
08 Dec 2016 892 Crizotinib

Non selective compound: Intended target=ALK; Number of targets=166; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

11626560 KTEIFNKAUNYNJU-GFCCVEGCSA-N C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N /crizotinib
08 Dec 2016 908 Amitriptyline

Non selective compound: Intended target=KCNH2; Number of targets=149; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

2160 KRMDCWKBEZIMAB-UHFFFAOYSA-N CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 /amitriptyline
08 Dec 2016 919 CHEMBL3115681

Non selective compound: Intended target=CCND1; Number of targets=176; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

56649281 VADOZMZXXRBXNY-UHFFFAOYSA-N CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C4C=C(C(=O)N(C4=N3)C5CCCC5)C#N /chembl3115681
08 Dec 2016 887 Apigenin

Non selective compound: Intended target=CYP19A1; Number of targets=193; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

5280443 KZNIFHPLKGYRTM-UHFFFAOYSA-N C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O /apigenin
08 Dec 2016 903 PD173955

Non selective compound: Intended target=ABL1; Number of targets=157; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

447077 VAARYSWULJUGST-UHFFFAOYSA-N CN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=CC=C3Cl)Cl)NC4=CC(=CC=C4)SC /pd173955
08 Dec 2016 914 Fedratinib

Non selective compound: Intended target=JAK2; Number of targets=274; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

16722836 JOOXLOJCABQBSG-UHFFFAOYSA-N CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)OCCN4CCCC4 /fedratinib
08 Dec 2016 882 Dinaciclib

Non selective compound: Dinaciclib is a nonselective CDK inhibitor.

46926350 PIMQWRZWLQKKBJ-SFHVURJKSA-N CCC1=C2N=C(C=C(N2N=C1)NCC3=C[N+](=CC=C3)[O-])N4CCCC[C@H]4CCO /dinaciclib
08 Dec 2016 898 Dovitinib lactate

Non selective compound: Intended target=FGFR3; Number of targets=237; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

44150621 NOGSKCDVWBOZAQ-VIPPSAFOSA-N CC(C(=O)O)O.CN1CCN(CC1)C2=CC3=C(C=C2)N/C(=C\4/C(=C5C(=NC4=O)C=CC=C5F)N)/N3.O /dovitinib-lactate
08 Dec 2016 909 PF-562271

Non selective compound: Intended target=PTK2B; Number of targets=144; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

11713159 MZDKLVOWGIOKTN-UHFFFAOYSA-N CN(C1=C(C=CC=N1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)C4)S(=O)(=O)C /pf-562271
08 Dec 2016 876 Sunitinib

Non selective compound: Intended target=KDR; Number of targets=307; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

5329102 WINHZLLDWRZWRT-ATVHPVEESA-N CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C /sunitinib
08 Dec 2016 893 Fluoxetine glucuronide

Non selective compound: Intended target=MTOR; Number of targets=203; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

71316863 RRKRXIFOHFBLHY-YEZSYGFXSA-M CN(CCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O.[Na+] /fluoxetine-glucuronide
08 Dec 2016 920 JNJ-7706621

Non selective compound: Intended target=CDK1; Number of targets=184; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

5330790 KDKUVYLMPJIGKA-UHFFFAOYSA-N C1=CC(=C(C(=C1)F)C(=O)N2C(=NC(=N2)NC3=CC=C(C=C3)S(=O)(=O)N)N)F /jnj-7706621
08 Dec 2016 888 Suramin

Non selective compound: Intended target=SIRT1; Number of targets=146; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

5361 FIAFUQMPZJWCLV-UHFFFAOYSA-N CC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC(=CC=C4)NC(=O)NC5=CC=CC(=C5)C(=O)NC6=C(C=CC(=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C /suramin
08 Dec 2016 904 JNJ-28312141

Non selective compound: Intended target=FLT3; Number of targets=203; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

11676971 GUBJNPWVIUFSTR-UHFFFAOYSA-N CN(C)CC(=O)N1CCC(CC1)C2=CC(=C(C=C2)NC(=O)C3=NC=C(N3)C#N)C4=CCCCC4 /jnj-28312141
08 Dec 2016 915 Kinome_635

Non selective compound: Intended target=ALK; Number of targets=113; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

49830398 KSOVGRCOLZZTPF-UHFFFAOYSA-N CC1=C(C=CC(=C1)NC2=NC=C(C(=N2)NC3C4CC(C3C(=O)N)C=C4)F)N5CCN(CC5)C /kinome635
08 Dec 2016 883 Ebselen

Non selective compound: Intended target=GMNN; Number of targets=110; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

3194 DYEFUKCXAQOFHX-UHFFFAOYSA-N C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3[Se]2 /ebselen
08 Dec 2016 899 Axitinib

Non selective compound: Intended target=ABL1; Number of targets=114; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

6450551 RITAVMQDGBJQJZ-FMIVXFBMSA-N CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)/C=C/C4=CC=CC=N4 /axitinib
08 Dec 2016 910 6-Bromoindirubin-3'-oxime

Non selective compound: Intended target=CDK5; Number of targets=108; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

5287844 WNWSUJQVZJJGLF-SQFISAMPSA-N C1=CC2=C(/C(=C/3\C4=C(C=C(C=C4)Br)NC3=O)/N=C2C=C1)NO /6-bromoindirubin-3-oxime
08 Dec 2016 877 Tandutinib

Non selective compound: Intended target=FLT3; Tandutinib inhibits type III receptor tyrosine kinases.

3038522 UXXQOJXBIDBUAC-UHFFFAOYSA-N CC(C)OC1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=NC=NC4=CC(=C(C=C43)OC)OCCCN5CCCCC5 /tandutinib
08 Dec 2016 894 Amiodarone

Non selective compound: Intended target=KCNH2; Number of targets=103; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

2157 IYIKLHRQXLHMJQ-UHFFFAOYSA-N CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I /amiodarone
08 Dec 2016 921 Lestaurtinib

Non selective compound: Intended target=FLT3; Number of targets=363; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

126565 UIARLYUEJFELEN-LROUJFHJSA-N C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(CO)O /lestaurtinib
08 Dec 2016 889 Curcumin

Non selective compound: Intended target=NFKB1; Number of targets=123; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

969516 VFLDPWHFBUODDF-FCXRPNKRSA-N COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O /curcumin
08 Dec 2016 905 AST 487

Non selective compound: Intended target=ABL1; Number of targets=224; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

11409972 ODPGGGTTYSGTGO-UHFFFAOYSA-N CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC4=NC=NC(=C4)NC)C(F)(F)F /ast-487
08 Dec 2016 916 Kinome_1198

Non selective compound: Intended target=IFNG; Number of targets=125; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

15605335 MVJMMLFMPWITEJ-UHFFFAOYSA-N C1=CC(=CC(=C1)S(=O)(=O)N)NC2=NC=C(C(=N2)NC3=CC=C(C=C3)OCC#N)Br /kinome1198
08 Dec 2016 884 Epigallocatechin-3-gallate (ECGC)

Non selective compound: Intended target=TERT; Number of targets=197; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

65064 WMBWREPUVVBILR-WIYYLYMNSA-N C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O /epigallocatechin-3-gallate-ecgc
08 Dec 2016 900 5,7-Dihydroxyflavone

Non selective compound: Intended target=CYP19A1; Number of targets=113; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

5281607 RTIXKCRFFJGDFG-UHFFFAOYSA-N C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O /57-dihydroxyflavone
08 Dec 2016 911 Kenpaullone

Non selective compound: Intended target=CDK1; Number of targets=110; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

3820 QQUXFYAWXPMDOE-UHFFFAOYSA-N C1C2=C(C3=CC=CC=C3NC1=O)NC4=C2C=C(C=C4)Br /kenpaullone
08 Dec 2016 878 XL-647

Non selective compound: XL-647 inhibits receptor tyrosine kinases.

10458325 HVXKQKFEHMGHSL-GOOCMWNKSA-N CN1C[C@H]2CC(C[C@H]2C1)COC3=C(C=C4C(=C3)N=CN=C4NC5=C(C(=C(C=C5)Cl)Cl)F)OC /xl-647
08 Dec 2016 895 Doxorubicin

Non selective compound: Intended target=ABCB1; Number of targets=143; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

31703 AOJJSUZBOXZQNB-TZSSRYMLSA-N C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O /doxorubicin
08 Dec 2016 922 KW-2449

Non selective compound: Intended target=ABL1; Number of targets=273; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

11427553 YYLKKYCXAOBSRM-JXMROGBWSA-N C1CN(CCN1)C(=O)C2=CC=C(C=C2)/C=C/C3=NNC4=CC=CC=C43 /kw-2449
08 Dec 2016 890 Trifluoperazine

Non selective compound: Intended target=DRD2; Number of targets=117; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

5566 ZEWQUBUPAILYHI-UHFFFAOYSA-N CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F /trifluoperazine
08 Dec 2016 906 Ilorasertib

Non selective compound: Intended target=KDR; Number of targets=102; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

46207586 WPHKIQPVPYJNAX-UHFFFAOYSA-N C1=CC(=CC(=C1)F)NC(=O)NC2=CC=C(C=C2)C3=CSC4=C3C(=NC=C4C5=CN(N=C5)CCO)N /ilorasertib
08 Dec 2016 917 Kinome_1202

Non selective compound: Intended target=IFNG; Number of targets=105; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

49830509 ZVWRFVCNQOECJS-UHFFFAOYSA-N CC1=CN=C(N=C1NC2=CC=C(C=C2)OCC(=O)N)NC3=CC(=CC=C3)S(=O)(=O)N /kinome1202
08 Dec 2016 885 Digitoflavone

Non selective compound: Intended target=XDH; Number of targets=159; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

5280445 IQPNAANSBPBGFQ-UHFFFAOYSA-N C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O /digitoflavone
08 Dec 2016 901 NVP-TAE 226

Non selective compound: Intended target=ALK; Number of targets=115; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

9934347 UYJNQQDJUOUFQJ-UHFFFAOYSA-N CNC(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCOCC4)OC /nvp-tae-226
08 Dec 2016 912 CHEMBL1908393

Non selective compound: Intended target=CCND1; Number of targets=176; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

57399640 SEJGTFPOEJWEGG-UHFFFAOYSA-N COC1=CC2=C(C=CN=C2C=C1OCCCN3CCOCC3)OC4=C(C=C(C=C4)NC(=O)C5(CC5)C(=O)NC6=CCC(C=C6)F)F /chembl1908393
08 Dec 2016 880 Quercetin

Non selective compound: Intended target=AKR1B1; Number of targets=312; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

5280343 REFJWTPEDVJJIY-UHFFFAOYSA-N C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O /quercetin
08 Dec 2016 896 Linifanib

Non selective compound: Intended target=KDR; Number of targets=142; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

11485656 MPVGZUGXCQEXTM-UHFFFAOYSA-N CC1=CC(=C(C=C1)F)NC(=O)NC2=CC=C(C=C2)C3=C4C(=CC=C3)NN=C4N /linifanib
08 Dec 2016 923 Kinome_1901

Non selective compound: Intended target=PIM2; Number of targets=106; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

49830601 BSFNGHCTZDCQBF-UHFFFAOYSA-N C1=CC=C2C(=C1)C(=CN2)CC(COC3=CN=CC(=C3)C4=CC5=C(C=C4)NC(=O)C5=CC6=CC=CO6)N /kinome1901
08 Dec 2016 891 Dipyridamole

Non selective compound: Intended target=SLC29A2; Number of targets=113; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

3108 IZEKFCXSFNUWAM-UHFFFAOYSA-N C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO /dipyridamole
08 Dec 2016 907 Intedanib

Non selective compound: Intended target=ABL1; Number of targets=223; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

9809715 XZXHXSATPCNXJR-ZIADKAODSA-N CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N/C(=C\3/C4=C(C=C(C=C4)C(=O)OC)NC3=O)/C5=CC=CC=C5 /intedanib
08 Dec 2016 918 SU14813

Non selective compound: Intended target=ABL1; Number of targets=239; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

10138259 CTNPALGJUAXMMC-PMFHANACSA-N CC1=C(NC(=C1C(=O)NC[C@@H](CN2CCOCC2)O)C)/C=C\3/C4=C(C=CC(=C4)F)NC3=O /su14813
08 Dec 2016 886 Resveratrol

Non selective compound: Intended target=PTGS1; Number of targets=170; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

445154 LUKBXSAWLPMMSZ-OWOJBTEDSA-N C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O /resveratrol
08 Dec 2016 902 NVP-TAE684

Non selective compound: Intended target=ALK; Number of targets=299; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

16038120 QQWUGDVOUVUTOY-UHFFFAOYSA-N CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OC /nvp-tae684
08 Dec 2016 929 4-anilinopyrimidine 15a

Non selective compound: Intended target=MAPK8; Number of targets=100; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

23647264 YMIJUBCSOKSFRU-UHFFFAOYSA-N C1=CC=C(C(=C1)C(=O)O)NC2=NC(=NC=C2)NC3=CC4=C(C=C3)C=NN4 /4-anilinopyrimidine-15a
08 Dec 2016 940 ZINC04335977

Non selective compound: Intended target=MAPK8; Number of targets=146; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

51402697 KRIUNPBAQZGFQA-UHFFFAOYSA-M C1=CC=C2C(=C1)C3=C4C(=C2[O-])C=CC=C4N=N3 /zinc04335977
08 Dec 2016 935 Flavopiridol

Non selective compound: Intended target=CDK2; Number of targets=179; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

5287969 BIIVYFLTOXDAOV-YVEFUNNKSA-N CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O /flavopiridol
08 Dec 2016 930 CHEMBL2062936

Non selective compound: Intended target=CDC7; Number of targets=118; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

49830272 FUMCKNCUEAQHCV-UHFFFAOYSA-N C1CC(CCC1NC2=NC(=CC(=N2)Cl)C3=CNC4=C3C=CC=N4)O /chembl2062936
08 Dec 2016 925 4-anilinopyrimidine 8c

Non selective compound: Intended target=MAPK8; Number of targets=105; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

23647251 LYNBNVBMAGDJRW-UHFFFAOYSA-N C1=CC=C(C(=C1)C(=O)O)NC2=NC(=NC=C2)NC3=CC(=CC=C3)O /4-anilinopyrimidine-8c
08 Dec 2016 941 CX5011

Non selective compound: Intended target=CSNK2A1; Number of targets=215; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

53326156 HJGFPNFAFSFDNN-UHFFFAOYSA-N C#CC1=CC(=CC=C1)NC2=NC3=C(C=CC(=C3)C(=O)O)C4=CN=CN=C42 /cx5011
08 Dec 2016 936 Indometacin

Non selective compound: Intended target=PTGS2; Number of targets=119; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

3715 CGIGDMFJXJATDK-UHFFFAOYSA-N CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O /indometacin
08 Dec 2016 931 Thioridazine

Non selective compound: Intended target=KCNH2; Number of targets=103; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

5452 KLBQZWRITKRQQV-UHFFFAOYSA-N CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC /thioridazine
08 Dec 2016 926 Kinome_2079

Non selective compound: Intended target=FER; Number of targets=105; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

22665513 JZTOUVBEZONDKA-UHFFFAOYSA-N CC1=CC(=CC=C1)NC2=NC(=CN=C2C(=O)N)NC3CCCCC3N /kinome2079
08 Dec 2016 942 SCHEMBL3814469

Non selective compound: Intended target=PLK1; Number of targets=114; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

9891181 BQDHCGJUSXMIIS-UHFFFAOYSA-N COC1=CC(=CC(=C1OC)OC)NC2=NC=C(C(=N2)NC3=CC=CC=C3C(=O)N)[N+](=O)[O-].Cl /schembl3814469
08 Dec 2016 937 BMS-387032

Non selective compound: Intended target=CDK2; Number of targets=116; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

3025986 OUSFTKFNBAZUKL-UHFFFAOYSA-N CC(C)(C)C1=CN=C(O1)CSC2=CN=C(S2)NC(=O)C3CCNCC3 /bms-387032
08 Dec 2016 932 Kinome_1054

Non selective compound: Intended target=CDC7; Number of targets=105; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

49830457 ZGZVRPRSFXRGCF-UHFFFAOYSA-N COC1=C(C=C(C=C1)C(=O)NC2=NNC3=C2C=C(C=C3)C4=CN(N=N4)CC5=CC=CC=C5)OC /kinome1054
08 Dec 2016 927 Gw8510

Non selective compound: Intended target=GSK3B; Number of targets=102; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

5353653 GCYXEGSPUDSZJY-RVDMUPIBSA-N C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N/C=C/3\C4=C(C=CC5=C4SC=N5)NC3=O /gw8510
08 Dec 2016 938 Kinome_1199

Non selective compound: Intended target=mapk8; Number of targets=100; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

23647265 GCBJDOWIQHMCMR-UHFFFAOYSA-N C1=CC=C(C(=C1)C(=O)O)NC2=NC(=NC=C2)NC3=CC4=C(C=C3)NN=C4 /kinome1199
08 Dec 2016 933 CYC-116

Non selective compound: Intended target=CDK2; Number of targets=133; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

6420138 GPSZYOIFQZPWEJ-UHFFFAOYSA-N CC1=C(SC(=N1)N)C2=NC(=NC=C2)NC3=CC=C(C=C3)N4CCOCC4 /cyc-116
08 Dec 2016 928 PF-03814735

Non selective compound: Intended target=AURKA; Number of targets=123; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

49830590 RYYNGWLOYLRZLK-UHFFFAOYSA-N CC(=O)NCC(=O)N1C2CCC1C3=C2C=CC(=C3)NC4=NC=C(C(=N4)NC5CCC5)C(F)(F)F /pf-03814735
08 Dec 2016 939 CHEMBL1649761

Non selective compound: Intended target=CSNK2A1; Number of targets=102; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

50942630 JPYQFPGTGGLOMD-UHFFFAOYSA-N C1=CC(=CC(=C1)Cl)NC2=C3C=CN=CC3=C4C=CC(=CC4=N2)C(=O)N /chembl1649761
08 Dec 2016 934 Chlorpromazine

Non selective compound: Intended target=DRD2; Number of targets=174; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

2726 ZPEIMTDSQAKGNT-UHFFFAOYSA-N CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl /chlorpromazine
08 Dec 2016 945 Staurosporine

Non selective compound: Intended target=PRKCB; Number of targets=395; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

5279 HKSZLNNOFSGOKW-UHFFFAOYSA-N CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC /staurosporine
08 Dec 2016 943 A-674563

Non selective compound: Intended target=AKT1; Number of targets=165; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

11314340 BPNUQXPIQBZCMR-IBGZPJMESA-N CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OC[C@H](CC4=CC=CC=C4)N /674563
08 Dec 2016 944 Ellagic acid

Non selective compound: Intended target=CSNK2A1; Number of targets=156; Wang et al., Evidence-based and quantitative prioritization of tool compounds in phenotypic drug discovery Cell Chem. Biol. 23, 862-874 (2016).

5281855 AFSDNFLWKVMVRB-UHFFFAOYSA-N C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O /ellagic-acid
12 Dec 2016 952 C646

Cys reactive compound: Intended targets=E1A binding protein p300, CREB binding protein; Reacts with Cys-rich proteins including tubulins and inhibits tubulin polymerization; Shrimp et al., Characterizing the Covalent Targets of a Small Molecule Inhibitor of the Lysine Acetyltransferase P300. ACS Med Chem Lett. 7, 151-5 (2015).

1285940 HEKJYZZSCQBJGB-XDHOZWIPSA-N CC1=C(C)C=C([N+]([O-])=O)C(C2=CC=C(/C=C3C(C)=NN(C4=CC=C(C(O)=O)C=C4)C\3=O)O2)=C1 /c646
15 Dec 2016 957 Dorsomorphin

Non selective compound; Intended target=AMPK. Dorsomorphin has greater affinity for at least 14 proteins other than AMPK in biochemical assays. Better chemical probes are available for AMPK.

11524144 XHBVYDAKJHETMP-UHFFFAOYSA-N C1CCN(CC1)CCOC2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CC=NC=C5)N=C3 /dorsomorphin
03 Jan 2017 978 IPA-3

IPA-3 is an uncompetitive PAK1 inhibitor. While this compound is a selective, covalent binder of PAK1 (targeting its autoregulatory domain), its redox activity makes it a poor tool; cells exposed to this compound may rapidly change their redox potential due to the continuous reduction of the reactive sulfhydryl moiety. As a consequence, cells can be very sensitive to this compound independent of any specific effects on PAK1. For further reference, see Rudolph et al., Inhibitors of p21-Activated Kinases (PAKs) J. Med Chem. 2015 58, 111-129. As there are other specific ATP-competitive PAK inhibitors available, there should be no reason to use this tool any longer.

521106 RFAXLXKIAKIUDT-UHFFFAOYSA-N C1=CC=C2C(=C1)C=CC(=C2SSC3=C(C=CC4=CC=CC=C43)O)O /ipa-3
30 Jan 2017 1217 Lck inhibitor

Intended target LCK; Available data reveal limited profiling against kinases, and insufficient evidence to establish that this compound is acting on the intended target in cells; Arnold et al. Pyrrolo[2,3-d]pyrimidines containing an extended 5-substituent as potent and selective inhibitors of lck I. Bioorg Med Chem Lett. 10, 2167-70 (2000).

6603792 FMETVQKSDIOGPX-UHFFFAOYSA-N C1CCC(C1)N2C=C(C3=C2N=CN=C3N)C4=CC=C(C=C4)OC5=CC=CC=C5 /lck-inhibitor
30 Jan 2017 1226 SL0101

Intended target=RSK2; SL0101 is a natural product ATP-competitive kinase inhibitor; Limited validation data are available regarding the activity of this compound against kinases. Smith et al. Identification of the first specific inhibitor of p90 ribosomal S6 kinase (RSK) reveals an unexpected role for RSK in cancer cell proliferation. Cancer Res. 65, 1027-34 (2005).

10459196 SXOZSDJHGMAEGZ-IGKKHSBFSA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)OC(=O)C)OC(=O)C /sl0101
30 Jan 2017 1215 K00564a

According to Anastassiadis T et al Nat. Biotechnol., 29 (11): 1039-45. [PMID:22037377] K00564a has a broad spectrum of inhibition. Screened against a panel of 300 Kinases, it shows 22 hits including TRKA/B/C, RSK3/4, RET, MLK3, LRKK2, IRAK4, FLT3, CHK2 which % inhibition is far greater than SYK (Intended target).

6419747 MLKHXLFEYOOYEY-NVNXTCNLSA-N [H]N(C1=C(/C2=C/C3=CN(C)C4=C3C=CC=C4)C=C(S(=O)(N)=O)C=C1)C2=O /k00564a
30 Jan 2017 1216 Ki-20227

Intended target CSF1R; Available data reveal limited profiling against kinases, and insufficient evidence to establish that this compound is acting on the intended target in cells; Ohno et al. A c-fms tyrosine kinase inhibitor, Ki20227, suppresses osteoclast differentiation and osteolytic bone destruction in a bone metastasis model. Mol Cancer Ther. 5, 2634-43 (2006).

9869779 SHPFDGWALWEPGS-UHFFFAOYSA-N CC(C1=NC=CS1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)OC /ki-20227
30 Jan 2017 1251 PD166285

Broad specificity tyrosine kinase inhibitor, with known activity against tyrosine kinases WEE1, MYT1, EERB1, FGFR1, PDGFRbeta, SRC, LCK.

5311382 IFPPYSWJNWHOLQ-UHFFFAOYSA-N CCN(CC)CCOC1=CC=C(C=C1)NC2=NC=C3C=C(C(=O)N(C3=N2)C)C4=C(C=CC=C4Cl)Cl /pd166285
30 Jan 2017 1246 Famitinib

Broad specificity receptor tyrosine kinase inhibitor: Cho et al., Novel potent orally active multitargeted receptor tyrosine kinase inhibitors: synthesis, structure-activity relationships, and antitumor activities of 2-indolinone derivatives. J Med Chem 53, 8140-9 (2010).

16662431 GKEYKDOLBLYGRB-LGMDPLHJSA-N CCN(CC)CCN1CCC2=C(C1=O)C(=C(N2)/C=C\3/C4=C(C=CC(=C4)F)NC3=O)C /famitinib
30 Jan 2017 1257 UPF1069

Non-selective PARP inhibitor. Thorsell et al., Structural Basis for Potency and Promiscuity in Poly(ADP-ribose) Polymerase (PARP) and Tankyrase Inhibitors. J Med Chem. (2016).

25015515 JJWMRRNGWSITSQ-UHFFFAOYSA-N C1=CC=C(C=C1)C(=O)COC2=CC=CC3=C2C=CNC3=O /upf1069
30 Jan 2017 1252 Rebastinib

Broad specificity kinase inhibitor with activity against FLT3, TIE2, KDR, LYN, BCR-ABL, TRKA, ABL1, and YES1.

25066467 WVXNSAVVKYZVOE-UHFFFAOYSA-N CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=C(C=C(C=C2)OC3=CC(=NC=C3)C(=O)NC)F)C4=CC5=C(C=C4)N=CC=C5 /rebastinib
30 Jan 2017 1247 Foretinib

Foretinib is a multitargetd tyrosine kinase inhibitor: Intended target=MET; Actual targets include MET, PDGFRs, TIE2, FLT3, VEGFRs, KIT

42642645 CXQHYVUVSFXTMY-UHFFFAOYSA-N COC1=CC2=C(C=CN=C2C=C1OCCCN3CCOCC3)OC4=C(C=C(C=C4)NC(=O)C5(CC5)C(=O)NC6=CC=C(C=C6)F)F /foretinib
30 Jan 2017 1253 Dasatinib

Broad specificity kinase inhibitor: Dasatinib bound ~10% of kinases in a panel of 317 within 10-fold of the primary target. Karaman et al., 2008. Nat. Biotech. 26, 127-132.

3062316 ZBNZXTGUTAYRHI-UHFFFAOYSA-N CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C /dasatinib
30 Jan 2017 1248 Navitoclax

Broad specificity BCL2 protein inhibitor: Intended target=BCL2; This is a high quality compound that inhibits multiple BCL2 proteins. Tse et al., ABT-263: a potent and orally bioavailable Bcl-2 family inhibitor. Cancer Res 68, 3421-8 (2008).

24978538 JLYAXFNOILIKPP-KXQOOQHDSA-N CC1(CCC(=C(C1)CN2CCN(CC2)C3=CC=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)N[C@H](CCN5CCOCC5)CSC6=CC=CC=C6)S(=O)(=O)C(F)(F)F)C7=CC=C(C=C7)Cl)C /navitoclax
30 Jan 2017 1243 3-AB

Non-specific compound: Intended target=PARP family; Number of targets=~116; ChEMBL (https://www.ebi.ac.uk/chembl/compound/inspect/CHEMBL81977)

1645 GSCPDZHWVNUUFI-UHFFFAOYSA-N C1=CC(=CC(=C1)N)C(=O)N /3-ab
30 Jan 2017 1254 Sorafenib

Broad specificiy kinase inhibitor: Sorafenib bound ~10% of kinases in a panel of 317 within 10-fold of the primary target. Karaman et al., 2008. Nat. Biotech. 26, 127-132.

216239 MLDQJTXFUGDVEO-UHFFFAOYSA-N CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F /sorafenib
30 Jan 2017 1249 Ninetedanib

Broad specificity tyrosine kinase inhibitor; Reference Hilberg et al., 2008. BIBF 1120: a triple angiokinase inhibitor with sustained receptor blockade and good antitumor efficacy. Cancer Res. 68, 4774-82.

9809715 XZXHXSATPCNXJR-ZIADKAODSA-N CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N/C(=C\3/C4=C(C=C(C=C4)C(=O)OC)NC3=O)/C5=CC=CC=C5 /ninetedanib
30 Jan 2017 1244 ENMD-2076

Broad specificity kinase inhibitor: Intended target=Aurora kinases

16041424 BLQYVHBZHAISJM-CMDGGOBGSA-N CC1=CC(=NN1)NC2=NC(=NC(=C2)N3CCN(CC3)C)/C=C/C4=CC=CC=C4 /enmd-2076
30 Jan 2017 1255 Tozasertib

Broad specificity kinase inhibitor: Tozasertib binds many kinases in addition to the primary target that are not in the same subgroup as the primary target (Selectivity score [Kd off-target/Kd primary target]=0.0314). Karaman et al., 2008. Nat. Biotech. 26, 127-132.

5494449 GCIKSSRWRFVXBI-UHFFFAOYSA-N CC1=CC(=NN1)NC2=NC(=NC(=C2)N3CCN(CC3)C)SC4=CC=C(C=C4)NC(=O)C5CC5 /tozasertib
30 Jan 2017 1250 NS-018

Broad specificity kinase inhibitor: Intended target JAK2; Inhibits JAK2 and SRC family kinases. Reference Nakaya et al., 2011, Efficacy of NS-018, a potent and selective JAK2/Src inhibitor, in primary cells and mouse models of myeloproliferative neoplasms. Blood Cancer J. 1, e79.

46866319 UQTPDWDAYHAZNT-AWEZNQCLSA-N C[C@@H](C1=CC=C(C=C1)F)NC2=CC(=CC(=N2)NC3=NC=CN=C3)C4=CN(N=C4)C /ns-018
30 Jan 2017 1245 Entrectinib

Broad specificity kinase inhibitor; Menichincheri et al., Discovery of Entrectinib: A New 3-Aminoindazole As a Potent Anaplastic Lymphoma Kinase (ALK), c-ros Oncogene 1 Kinase (ROS1), and Pan-Tropomyosin Receptor Kinases (Pan-TRKs) inhibitor. J Med Chem 59, 3392-408 (2016).

25141092 HAYYBYPASCDWEQ-UHFFFAOYSA-N CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)NC3=NNC4=C3C=C(C=C4)CC5=CC(=CC(=C5)F)F)NC6CCOCC6 /entrectinib
30 Jan 2017 1256 PJ34

Non-selective PARP inhibitor. Thorsell et al., Structural Basis for Potency and Promiscuity in Poly(ADP-ribose) Polymerase (PARP) and Tankyrase Inhibitors. J Med Chem. (2016).

4858 UYJZZVDLGDDTCL-UHFFFAOYSA-N CN(C)CC(=O)NC1=CC2=C(C=C1)NC(=O)C3=CC=CC=C32 /pj34
31 Jan 2017 1259 Aloisine

Non selective compound: Aloisine is a broad specificity kinase inhibitor.

3641059 WVMANZPBOBRWCB-UHFFFAOYSA-N CCCCC1=C(NC2=NC=CN=C12)C3=CC=C(C=C3)OC /aloisine
01 Mar 2017 1286 Maritoclax

Intended target=MCL1; Maritoclax is a natural product that was reported as a BH3 mimetic specific for MCL1 (https://www.ncbi.nlm.nih.gov/pubmed/22311987). Subsequent studies have challenged maritoclax’s selectivity for MCL1 over other BCL2 proteins (https://www.ncbi.nlm.nih.gov/pubmed/24157874, https://www.ncbi.nlm.nih.gov/pubmed26059440) and reported additional cellular targets (https://www.ncbi.nlm.nih.gov/pubmed/28154844).

24797083 QYPJBTMRYKRTFG-UHFFFAOYSA-N C1=CC=C(C(=C1)C(=O)C2=CC(=C(N2C3=C(NC(=C3Cl)Cl)C(=O)C4=CC=CC=C4O)Cl)Cl)O /maritoclax
01 Mar 2017 1317 MS7972

Intended target: CREBBP-p53 protein-protein interaction; this is a fragment with very weak potency for the target. It is not potent enough for application as a chemical probe in cells. Sachchidanand et al., Target structure-based discovery of small molecules that block human p53 and CREB binding protein association. Chem Biol. 13, 81-90 (2006).

853608 MIGJEXKBUJPKJF-UHFFFAOYSA-N CC(=O)N1C2=CC=CC=C2C3=C1C(=O)CCC3 /ms7972
01 Mar 2017 1318 Ischemin

Intended target: p300/CBP, weak activity with no selectivity information available; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

49837845 WGEVKJVUKOELFY-QGOAFFKASA-N CC1=CC(=C(C=C1N/N=C/2\C=C(C(=O)C=C2N)C)S(=O)(=O)O)C /ischemin
02 Mar 2017 1365 AT-101

Intended target: BCL2; AT-101 induces proaptotic NOXA; Soderquist & Eastman. BCL2 inhibitors as anticancer drugs: a plethora of misleading BH3 mimetics. Mol Cancer Ther. 15, 2011-7 (2016).

227456 NIOHNDKHQHVLKA-UHFFFAOYSA-N CC1=C(C(=C2C(=C1)C(=C(C(=C2C=O)O)O)C(C)C)O)C3=C(C=C4C(=C3O)C(=C(C(=C4C(C)C)O)O)C=O)C.CC(=O)O /101
02 Mar 2017 1359 Iniparib

Intended target=PARPs; Iniparib non-specifically modified Cys-containing proteins; Liu et al., Iniparib nonselectively modifies cysteine-containing proteins in tumor cells and is not a bona fide PARP inhibitor. Clin Cancer Res. 18, 510-23 (2012).

9796068 MDOJTZQKHMAPBK-UHFFFAOYSA-N C1=CC(=C(C=C1C(=O)N)[N+](=O)[O-])I /iniparib
02 Mar 2017 1377 Bromosporine

pan-Bromodomain inhibitor; Bromosporine was designed as a promiscuous panBromodomain inhibitor; Picaud et al., Promiscuous targeting of bromodomains by bromosporine identifies BET proteins as master regulators of primary transcription response in leukemia. Sci Adv. 2, e1600760 (2016).

72943187 UYBRROMMFMPJAN-UHFFFAOYSA-N CCOC(=O)NC1=CC(=NN2C1=NN=C2C)C3=CC(=C(C=C3)C)NS(=O)(=O)C /bromosporine
02 Mar 2017 1371 MIM1

Intended target: BCL2; MIM1 induces proaptotic NOXA; Soderquist & Eastman. BCL2 inhibitors as anticancer drugs: a plethora of misleading BH3 mimetics. Mol Cancer Ther. 15, 2011-7 (2016).

16241412 UXHKLJMFCANPNV-NZEVRPOUSA-N CC1=CSC(=NC2CCCCC2)N1N/C=C\3/C=CC(=O)C(=C3O)O /mim1
02 Mar 2017 1366 HA14-1

Intended target: BCL2; HA14-1 induces proaptotic NOXA; Soderquist & Eastman. BCL2 inhibitors as anticancer drugs: a plethora of misleading BH3 mimetics. Mol Cancer Ther. 15, 2011-7 (2016).

3549 SXJDCULZDFWMJC-UHFFFAOYSA-N CCOC(=O)C1=C(OC2=C(C1C(C#N)C(=O)OCC)C=C(C=C2)Br)N /ha14-1
02 Mar 2017 1360 Obatoclax

Intended target: BCL2; Obatoclax yields cellular outcomes that are not consistent with specificity for BCL2, including MEK-ERK inhibition; Soderquist & Eastman. BCL2 inhibitors as anticancer drugs: a plethora of misleading BH3 mimetics. Mol Cancer Ther. 15, 2011-7 (2016).

16681698 ZVAGBRFUYHSUHA-LZOXOEDVSA-N CC1=CC(=C(N1)/C=C\2/C(=C/C(=C/3\C=C4C=CC=CC4=N3)/N2)OC)C.CS(=O)(=O)O /obatoclax
02 Mar 2017 1372 UMI-77

Intended target: BCL2; UMI-77 induces proaptotic NOXA; Soderquist & Eastman. BCL2 inhibitors as anticancer drugs: a plethora of misleading BH3 mimetics. Mol Cancer Ther. 15, 2011-7 (2016).

992586 WUGANDSUVKXMEC-UHFFFAOYSA-N C1=CC=C2C(=C1)C(=CC(=C2O)SCC(=O)O)NS(=O)(=O)C3=CC=C(C=C3)Br /umi-77
02 Mar 2017 1367 Antimycin A

Intended target: BCL2; Antimycin A induces proaptotic NOXA; Soderquist & Eastman. BCL2 inhibitors as anticancer drugs: a plethora of misleading BH3 mimetics. Mol Cancer Ther. 15, 2011-7 (2016).

12550 UIFFUZWRFRDZJC-UHFFFAOYSA-N CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C /antimycin
02 Mar 2017 1361 Chelerythrine

Intended target: BCLXL; Chelerythrine induces apoptosis in Bax/Bak-deficient cells; Van Delft et al. The BH3 mimetic ABT-737 targets selective Bcl-2 proteins and efficiently induces apoptosis via Bak/Bax if Mcl-1 is neutralized. Cancer Cell. 10, 389-99 (2006).

2703 LLEJIEBFSOEYIV-UHFFFAOYSA-N C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5 /chelerythrine
02 Mar 2017 1373 BH3I-1

Intended target: BCLXL; BH3I-1 induces apoptosis in Bax/Bak-deficient cells; Van Delft et al. The BH3 mimetic ABT-737 targets selective Bcl-2 proteins and efficiently induces apoptosis via Bak/Bax if Mcl-1 is neutralized. Cancer Cell. 10, 389-99 (2006).

5720188 COHIEJLWRGREHV-XFFZJAGNSA-N CC(C)C(C(=O)O)N1C(=O)/C(=C/C2=CC=C(C=C2)Br)/SC1=S /bh3i-1
02 Mar 2017 1368 BXI-61

Intended target: BCL2; BXI-61 induces proaptotic NOXA; Soderquist & Eastman. BCL2 inhibitors as anticancer drugs: a plethora of misleading BH3 mimetics. Mol Cancer Ther. 15, 2011-7 (2016).

54607743 HYTMVPCGCCQGST-UHFFFAOYSA-N CCOC1=CC2=C(C3=C(C=C(C=C3)N=NC4=C(N=C(C=C4)N)N)N=C2C=C1)N.Cl /bxi-61
02 Mar 2017 1363 Gossypol

Intended target: BCL2; Gossypol has multiple reported mechanims of action, including agonizing phospholipase A2 and induction of NOXA; Soderquist & Eastman. BCL2 inhibitors as anticancer drugs: a plethora of misleading BH3 mimetics. Mol Cancer Ther. 15, 2011-7 (2016).

3503 QBKSWRVVCFFDOT-UHFFFAOYSA-N CC1=C(C(=C2C(=C1)C(=C(C(=C2C=O)O)O)C(C)C)O)C3=C(C=C4C(=C3O)C(=C(C(=C4C(C)C)O)O)C=O)C /gossypol
02 Mar 2017 1374 Bcl-2 Inhibitor

Intended target BCL2; Compound 6 induces apoptosis in Bax/Bak-deficient cells; Van Delft et al. The BH3 mimetic ABT-737 targets selective Bcl-2 proteins and efficiently induces apoptosis via Bak/Bax if Mcl-1 is neutralized. Cancer Cell. 10, 389-99 (2006).

11822705 YPSXFMHXRZAGTG-UHFFFAOYSA-N COC1=CC(=C(C=C1)N=O)CCC2=C(C=CC(=C2)OC)N=O /bcl-2-inhibitor
02 Mar 2017 1369 BXI-72

Intended target: BCL2; BXI-72 induces proaptotic NOXA; Soderquist & Eastman. BCL2 inhibitors as anticancer drugs: a plethora of misleading BH3 mimetics. Mol Cancer Ther. 15, 2011-7 (2016).

54600704 OTMWRDPOAAYNCR-UHFFFAOYSA-N CCOC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N6CCN(CC6)C.Cl /bxi-72
02 Mar 2017 1364 Apogossypol

Intended target: BCL2; Apogossypol induces proaptotic NOXA; Soderquist & Eastman. BCL2 inhibitors as anticancer drugs: a plethora of misleading BH3 mimetics. Mol Cancer Ther. 15, 2011-7 (2016).

454878 PBJKWGWHZVXBGU-UHFFFAOYSA-N CC1=C(C(=C2C=C(C(=C(C2=C1)C(C)C)O)O)O)C3=C(C=C4C(=C3O)C=C(C(=C4C(C)C)O)O)C /apogossypol
02 Mar 2017 1375 LJI308

Intended target: RSKs; In a panel of 442 kinases, 10 uM LJI308 inhibited 60 off-target kinases by >50% and 24 off-target kinases by >80%(BMPR2, DYRK1B, PCACalpha, TIE2, CLK3, CSNK1E, DAPK1, DAPK2, DAPK3, DYRK1A, FLT3(N841I), HIPK1, HIPK2, HIPK3, HIPK4, IRAK1, IRAK3, LOK, MAP3K3, MEK4, PIP5K2C, RPS6KA4, S6K1, TRKC). Aronchik et al. Novel potent and selective inhibitors of p90 ribosomal S6 kinase reveal the heterogeneity of RSK function in MAPK-driven cancers. Mol Cancer Res.12, 803-12 (2014).

118704762 YUYJEQHNWKQNBT-UHFFFAOYSA-N C1COCCN1C2=CC=C(C=C2)C3=C(C=NC=C3)C4=CC(=C(C(=C4)F)O)F /lji308
02 Mar 2017 1370 TW37

Intended target: BCL2; TW37 induces proaptotic NOXA; Soderquist & Eastman. BCL2 inhibitors as anticancer drugs: a plethora of misleading BH3 mimetics. Mol Cancer Ther. 15, 2011-7 (2016).

11455910 PQAPVTKIEGUPRN-UHFFFAOYSA-N CC(C)C1=CC=CC=C1CC2=C(C(=C(C(=C2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)C4=CC=CC=C4C(C)(C)C)O)O)O /tw37
02 Mar 2017 1378 Saracatinib

Pan-SFK inhibitor; Limited validation data are available regarding the activity of this compound against kinases. Hennequin et al. N-(5-Chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5- (tetrahydro-2H-pyran-4-yloxy)quinazolin-4-amine, a Novel, Highly Selective, Orally Available, Dual-Specific c-Src/Abl Kinase Inhibitor. J Med Chem. 49, 6465–6488 (2006).

10302451 OUKYUETWWIPKQR-UHFFFAOYSA-N CN1CCN(CC1)CCOC2=CC(=C3C(=C2)N=CN=C3NC4=C(C=CC5=C4OCO5)Cl)OC6CCOCC6 /saracatinib
07 Mar 2017 1382 Methylstat

Intended target=JHDMs; this compound is not specific enough to study specific methyltransferases. Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

53392493 MUJOCHRZXRZONW-FOCLMDBBSA-N COC(=O)/C=C/C(=O)N(CCCCNCC1=CC=C(C=C1)COC(=O)NC2=CC=CC3=CC=CC=C32)O /methylstat
07 Mar 2017 1399 Pyroxamide

Hydroxamate - non-selective HDAC inhibitor; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

4996 PTJGLFIIZFVFJV-UHFFFAOYSA-N C1=CC(=CN=C1)NC(=O)CCCCCCC(=O)NO /pyroxamide
07 Mar 2017 1394 Dacinostat

Hydroxamate - non-selective HDAC inhibitor; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

6445533 BWDQBBCUWLSASG-MDZDMXLPSA-N C1=CC=C2C(=C1)C(=CN2)CCN(CCO)CC3=CC=C(C=C3)/C=C/C(=O)NO /dacinostat
07 Mar 2017 1410 Fisetin

Intended target: Sirtuins; also inhibits topoisomerase I; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

5281614 XHEFDIBZLJXQHF-UHFFFAOYSA-N C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O /fisetin
07 Mar 2017 1389 Salicylate

Anti-inflammatory compound with cellular activity in the mM range against p300/CBP; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

54675850 YGSDEFSMJLZEOE-UHFFFAOYSA-M C1=CC=C(C(=C1)C(=O)O)[O-] /salicylate
07 Mar 2017 1405 Trichostatin A

Trichostatin A is a broad specificity HDAC inhibitor (Bradner et al., Chemical Phylogenetics of Histone Deacetylases. Nat. Chem. Biol. 6, 238-43 (2010).

444732 RTKIYFITIVXBLE-QEQCGCAPSA-N C[C@H](/C=C(\C)/C=C/C(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C /trichostatin
07 Mar 2017 1414 Apabetalone

Intended target: BET bromodomains; weaker than other available inhibitors; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

24871506 NETXMUIMUZJUTB-UHFFFAOYSA-N CC1=CC(=CC(=C1OCCO)C)C2=NC(=O)C3=C(C=C(C=C3N2)OC)OC /apabetalone
07 Mar 2017 1383 Sinefungin

Non-selective inhibitor of SAM-dependent methylation; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

65482 LMXOHSDXUQEUSF-YECHIGJVSA-N C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O /sinefungin
07 Mar 2017 1400 Belinostat

Hydroxamate - non-selective HDAC inhibitor; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

6918638 NCNRHFGMJRPRSK-MDZDMXLPSA-N C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)/C=C/C(=O)NO /belinostat
07 Mar 2017 1395 Panobinostat

Hydroxamate - non-selective HDAC inhibitor; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

6918837 FPOHNWQLNRZRFC-ZHACJKMWSA-N CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)/C=C/C(=O)NO /panobinostat
07 Mar 2017 1411 Isoliquiritigenin

Intended target: Sirtuins; GABA receptor agonist, antioxidant; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

638278 DXDRHHKMWQZJHT-FPYGCLRLSA-N C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O /isoliquiritigenin
07 Mar 2017 1390 Resminostat

Hydroxamate - non-selective HDAC inhibitor; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

11609955 FECGNJPYVFEKOD-VMPITWQZSA-N CN(C)CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=C2)/C=C/C(=O)NO /resminostat
07 Mar 2017 1406 Pivanex

Short chain fatty acid, weak class I HDAC inhibitor; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

60748 GYKLFBYWXZYSOW-UHFFFAOYSA-N CCCC(=O)OCOC(=O)C(C)(C)C /pivanex
07 Mar 2017 1385 Tranylcypromine

Non-selective MAOI, also inhibits LSD1; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

19493 AELCINSCMGFISI-DTWKUNHWSA-N C1[C@H]([C@@H]1N)C2=CC=CC=C2 /tranylcypromine
07 Mar 2017 1401 R306465

Hydroxamate - non-selective HDAC inhibitor; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

10309899 MUTBJZVSRNUIHA-UHFFFAOYSA-N C1CN(CCN1C2=NC=C(C=N2)C(=O)NO)S(=O)(=O)C3=CC4=CC=CC=C4C=C3 /r306465
07 Mar 2017 1379 Adenosine dialdehyde

Intended target=protein methyltransferase; this compound results in SAH accumulation, which feeds back to inhibit SAM-dependent methylation but this mechanism is not specific enough to study specific methyltransferases. Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

5358592 ILMNSCQOSGKTNZ-NKWVEPMBSA-N C1=NC2=C(C(=N1)N)N=CN2[C@@H](C=O)O[C@H](CO)C=O /adenosine-dialdehyde
07 Mar 2017 1396 Oxamflatin

Hydroxamate - non-selective HDAC inhibitor; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

5353852 QRPSQQUYPMFERG-LFYBBSHMSA-N C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C#C/C=C/C(=O)NO /oxamflatin
07 Mar 2017 1412 Piceatannol

Intended target: Sirtuins; also inhibits multiple kinases; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

667639 CDRPUGZCRXZLFL-OWOJBTEDSA-N C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O /piceatannol
07 Mar 2017 1391 APHA

Hydroxamate - non-selective HDAC inhibitor; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

804603 JAXSELKSZJMFSA-UHFFFAOYSA-N C1=CC(=CC=C1CC2=CC=NC=C2)NC(=O)CCC(=O)O /apha
07 Mar 2017 1407 Butyrate

Short chain fatty acid, weak class I HDAC inhibitor; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

104775 FERIUCNNQQJTOY-UHFFFAOYSA-M CCCC(=O)[O-] /butyrate
07 Mar 2017 1386 Embelin

Intended target=HATs; inhibits PCAF, XIAPs and NFkB pathways; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

3218 IRSFLDGTOHBADP-UHFFFAOYSA-N CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O /embelin
07 Mar 2017 1402 Pracinostat

Hydroxamate - non-selective HDAC inhibitor; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

49855250 JHDKZFFAIZKUCU-ZRDIBKRKSA-N CCCCC1=NC2=C(N1CCN(CC)CC)C=CC(=C2)/C=C/C(=O)NO /pracinostat
07 Mar 2017 1380 MDL 28842

Intended target=protein methyltransferase; this compound results in SAH accumulation, which feeds back to inhibit SAM-dependent methylation but this mechanism is not specific enough to study specific methyltransferases. Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

6441200 NAWIFPQLACUTSO-MXGDDHKLSA-N C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@H]([C@@H](/C(=C/F)/O3)O)O /mdl-28842
07 Mar 2017 1397 Pandacostat

Pandacostat was designed to be a pan-HDAC inhibitor (Bradner et al., Chemical Phylogenetics of histone deacetylases. Nat Chem Biol 6, 238-243 (2010).

44543714 DQNFQTHSDKXSEE-YWSGDMFXSA-N C1=CC(=CC=C1/C=C/C(=O)NO)C(=O)NN/C=C/2\C=CC(=O)C(=C2O)O /pandacostat
07 Mar 2017 1392 Givinostat

Hydroxamate - non-selective HDAC inhibitor; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

9804992 YALNUENQHAQXEA-UHFFFAOYSA-N CCN(CC)CC1=CC2=C(C=C1)C=C(C=C2)COC(=O)NC3=CC=C(C=C3)C(=O)NO /givinostat
07 Mar 2017 1408 Valproic acid

Short chain fatty acid, weak class I HDAC inhibitor; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

3121 NIJJYAXOARWZEE-UHFFFAOYSA-N CCCC(CCC)C(=O)O /valproic-acid
07 Mar 2017 1387 MB-3

Intended target=HATs; no demonstrated cellular activity; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

3037648 ZJZCTCNQTXBBFZ-PLMZOXRSSA-N CC1=CC=C(C=C1)C(=O)CCS/C(=C(/C)\N(CC2=CN=C(N=C2N)C)C=O)/CCO.Cl /mb-3
07 Mar 2017 1403 SBHA

Hydroxamate - non-selective HDAC inhibitor; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

5173 IDQPVOFTURLJPT-UHFFFAOYSA-N C(CCCC(=O)NO)CCC(=O)NO /sbha
07 Mar 2017 1381 5-methyl thioadenosine

Intended target=protein methyltransferase; this compound results in SAH accumulation, which feeds back to inhibit SAM-dependent methylation but this mechanism is not specific enough to study specific methyltransferases. Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

439176 WUUGFSXJNOTRMR-IOSLPCCCSA-N CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O /5-methyl-thioadenosine
07 Mar 2017 1398 Abexinostat

Hydroxamate - non-selective HDAC inhibitor; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

11749858 MAUCONCHVWBMHK-UHFFFAOYSA-N CN(C)CC1=C(OC2=CC=CC=C21)C(=O)NCCOC3=CC=C(C=C3)C(=O)NO /abexinostat
07 Mar 2017 1393 Quisinostat

Hydroxamate - non-selective HDAC inhibitor; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

11538455 PAWIYAYFNXQGAP-UHFFFAOYSA-N CN1C=C(C2=CC=CC=C21)CNCC3CCN(CC3)C4=NC=C(C=N4)C(=O)NO /quisinostat
07 Mar 2017 1409 Butein

Intended target: Sirtuins; also inhibits aromatase; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

5281222 AYMYWHCQALZEGT-ORCRQEGFSA-N C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O)O /butein
07 Mar 2017 1388 Plumbagin

Intended target=HATs; pleiotrophic effects on cell signaling; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

10205 VCMMXZQDRFWYSE-UHFFFAOYSA-N CC1=CC(=O)C2=C(C1=O)C=CC=C2O /plumbagin
07 Mar 2017 1404 Scriptaid

Hydroxamate - non-selective HDAC inhibitor; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

5186 JTDYUFSDZATMKU-UHFFFAOYSA-N C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCCCC(=O)NO /scriptaid
07 Mar 2017 1413 BIC1

Intended target: BET bromodomains; weaker than available inhibitors with no selectivity profile available; Shortt, J., et al., A chemical probe toolbox for dissecting the cancer epigenome. Nat Rev Cancer. 17, 160-183 (2017).

672548 KDPSGIFCBZTBEZ-UHFFFAOYSA-N CN1C2=CC=CC=C2N(C1=S)CCSC3=NC4=CC=CC=C4N3 /bic1
17 Mar 2017 1434 Brusatol

Intended target=Keap1-Nrf2 antioxidant response pathway; found to be a global protein synthesis inhibitor; Vartanian et al., Application of Mass Spectrometry Profiling to Establish Brusatol as an Inhibitor of Global Protein Synthesis. Mol. Cell. Proteomics 15, 1220-31 (2015).

73432 ZZZYHIMVKOHVIH-VILODJCFSA-N CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O /brusatol
20 Mar 2017 1445 Diflusinal

Intended target=EP300, CREBBP (p300/CBP); this compound is weakly potent (IC50 ~1 mM) against these targets in biochemical assays. It is not a chemical probe. Shirakawa et al., Salicylate, diflunisal and their metabolites inhibit CBP/p300 and exhibit anticancer activity. Elife. 5, pii: e11156 (2016).

3059 HUPFGZXOMWLGNK-UHFFFAOYSA-N C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O /diflusinal
20 Mar 2017 1446 Garcinol

Intended target=KAT2B, EP300 (PCAF, p300); Garcinol has low potency for PCAF and p300 in biochemical assays (IC50=5 uM and 7 um, respectively); Balasubramanyam et al., Polyisoprenylated benzophenone, garcinol, a natural histone acetyltransferase inhibitor, represses chromatin transcription and alters global gene expression. J Biol Chem. 279, 33716-26 (2004).

174159 DTTONLKLWRTCAB-SMDXAGPFSA-N CC(=CC[C@@H]1C[C@@]2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)[C@@](C2=O)(C1(C)C)CC=C(C)C)C[C@H](CC=C(C)C)C(=C)C)C /garcinol
21 Mar 2017 1448 Gefitinib

Intended target: EGFR, ERBB2; In proteomic experiments, gefitinib interacts with several protein tyrosine kinases BRK, YES, CSK, and EPHB4, and the serine/threonine kinases RICK (RIPK2, RIP2, and CARDIAK), GAK, CaMKII, Aurora A, JNK2 and p38. Brehmer et al., Cellular targets of gefitinib. Cancer Res 65, 379-82 (2005). In AML and EGFR-expressing cells, gefitinib binds to and modulates the activity of histamine receptors (H2 and H4); Yadav et al., Epidermal growth factor receptor inhibitor cancer drug gefitinib modulates cell growth and differentiation of acute myeloid leukemia cells via histamine receptors. Biochim Biophys Acta. 1860, 2178-90 (2016).

123631 XGALLCVXEZPNRQ-UHFFFAOYSA-N COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4 /gefitinib
07 Apr 2017 1486 PCI-34051

Intended target=HDAC8; Although there is excellent evidence that PCI-34051 is selective for HDAC8 over other HDACs in in vitro biochemical assays, there is scant evidence that this compound acts on target in cells (PMIDs: 18256683, 24380043). There is also good evidence from PET imaging studies, that this molecule does not cross the blood-brain barrier in rodent models (PMID: 24380043). Application of PCI-34051 in cells as a selective HDAC8 inhibitor should be pursued with caution (and with ample control experiments to validate that any observed effects derive from HDAC8-specific activity).

24753719 AJRGHIGYPXNABY-UHFFFAOYSA-N COC1=CC=C(C=C1)CN2C=CC3=C2C=C(C=C3)C(=O)NO /pci-34051
11 Apr 2017 1511 Mocetinostat

Inhibitor of HDAC1, HDAC2 and HDAC3. Bradner et al., Chemical Phylogenetics of Histone Deacetylases. Nat. Chem. Biol. 6, 238-43 (2010).

9865515 HRNLUBSXIHFDHP-UHFFFAOYSA-N C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC3=NC=CC(=N3)C4=CN=CC=C4 /mocetinostat
11 Apr 2017 1512 Entinostat

Inhibitor of HDAC1, HDAC2 and HDAC3. Bradner et al., Chemical Phylogenetics of Histone Deacetylases. Nat. Chem. Biol. 6, 238-43 (2010).

4261 INVTYAOGFAGBOE-UHFFFAOYSA-N C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC(=O)OCC3=CN=CC=C3 /entinostat
11 Apr 2017 1506 Apicidin

Potent class I HDAC inhibitor. Bradner et al., Chemical Phylogenetics of Histone Deacetylases. Nat. Chem. Biol. 6, 238-43 (2010).

6918328 JWOGUUIOCYMBPV-GMFLJSBRSA-N CC[C@H](C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)CC /apicidin
11 Apr 2017 1513 4-PBHA

Broad specificity HDAC inhibitor, Bradner et al., Chemical Phylogenetics of Histone Deacetylases. Nat. Chem. Biol. 6, 238-43 (2010).

279980 UPHXPXYRKPCXHK-UHFFFAOYSA-N C1=CC=C(C=C1)CCCC(=O)NO /4-pbha
11 Apr 2017 1507 CI-994

Potent class I HDAC inhibitor. Bradner et al., Chemical Phylogenetics of Histone Deacetylases. Nat. Chem. Biol. 6, 238-43 (2010).

2746 VAZAPHZUAVEOMC-UHFFFAOYSA-N CC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2N /ci-994
11 Apr 2017 1508 Depudecin

Class I HDAC inhibitor. Bradner et al., Chemical Phylogenetics of Histone Deacetylases. Nat. Chem. Biol. 6, 238-43 (2010).

16219259 DLVJMFOLJOOWFS-INMLLLKOSA-N C[C@H]([C@H]1[C@@H](O1)/C=C/[C@H]2[C@@H](O2)[C@@H](C=C)O)O /depudecin
11 Apr 2017 1510 HC Toxin

Inhibitor of HDAC1, HDAC2 and HDAC3. Bradner et al., Chemical Phylogenetics of Histone Deacetylases. Nat. Chem. Biol. 6, 238-43 (2010).

107864 GNYCTMYOHGBSBI-KVUCBBCISA-N C[C@@H]1C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N1)C)CCCCCC(=O)C3CO3 /hc-toxin
25 May 2017 1575 TH287

Intended target=MTH1; TH287's anticancer properties have been attributed to tubulin binding (PMID: 27210421).

73441664 URWCXPXBBITYLR-UHFFFAOYSA-N CNC1=NC(=NC(=C1)C2=C(C(=CC=C2)Cl)Cl)N /th287
02 Jun 2017 1583 Nutlin-3A

Intended target: MDM2, Nutlins were the first small molecule antagonists of MDM2 reported (PMID: 14704432) but they have been superceded by more potent molecules (PMID: 25396320).

11433190 BDUHCSBCVGXTJM-WUFINQPMSA-N CC(C)OC1=C(C=CC(=C1)OC)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl /nutlin-3a
02 Jun 2017 1584 MI-219

Intended target: MDM2, This compound has been superceded by RG7388 (PMID: 25396320).

101579577 KUMSTKUNLHZBEQ-MWFJYFKBSA-N CC(C)(C)[C@@H]1[C@@]2([C@H]([C@@H](N1)C(=O)NCC[C@@H](CO)O)C3=CC(=CC=C3)Cl)C4=CC(=C(C=C4NC2=O)Cl)F /mi-219
02 Jun 2017 1585 PB12

Intended target: MDM2; Compounds with superior potency are available (PMID: 25396320).

44825260 QZJRNGXHRQJBJH-UHFFFAOYSA-N C1=CC=C(C=C1)C2=C(N(C=N2)CC3=CC=C(C=C3)Cl)C4=C(NC5=C4C=CC(=C5)Cl)C(=O)O /pb12
02 Jun 2017 1586 MCL0527-3

Intended target: MDM2; Compounds with superior potency are available (PMID: 25396320).

60168728 RLUGRMMSGGKTPV-UHFFFAOYSA-N C1CCC(CC1)NC(=O)C2=C(SC(=C2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)N /mcl0527-3
02 Jun 2017 1581 Nutlin-1

Intended target: MDM2, Nutlins were the first small molecule antagonists of MDM2 reported (PMID: 14704432) but they have been superceded by more potent molecules (PMID: 25396320).

10008863 IYDMGGPKSVWQRT-UHFFFAOYSA-N CC(C)OC1=C(C=CC(=C1)OC)C2=NC(C(N2C(=O)N3CCN(CC3)C(=O)C)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl /nutlin-1
02 Jun 2017 1587 PB11

Intended target: MDM2; Compounds with superior potency are available (PMID: 25396320).

54766771 FLEPRYJBTOPZTM-UKILVPOCSA-N CC(C)C[C@@]1([C@@H](N(C=N1)CC2CC2)C3=CC=C(C=C3)Cl)C(=O)NCCC4=CC=NC=C4 /pb11
02 Jun 2017 1582 Nutlin-2

Intended target: MDM2, Nutlins were the first small molecule antagonists of MDM2 reported (PMID: 14704432) but they have been superceded by more potent molecules. (PMID: 25396320).

17754046 PVRYEWOXWGDQHA-WDYNHAJCSA-N CCOC1=C(C=CC(=C1)OC)C2=N[C@@H]([C@@H](N2C(=O)N3CCN(CC3)CCO)C4=CC=C(C=C4)Br)C5=CC=C(C=C5)Br /nutlin-2
02 Jun 2017 1593 AM-8735

Intended target: MDM2; this compound has been superceded by more potent compounds such as AMG232 and AM-6761.

102336166 HYGVYNHGIBTUSG-WMMXXEOUSA-N CC(C)(C)OS(=O)(=O)C[C@H](C1CC1)N2[C@@H]([C@H](O[C@@H](C2=O)CC(=O)O)C3=CC(=CC=C3)Cl)C4=CC=C(C=C4)Cl /am-8735
22 Jun 2017 1645 RH02007

Intended target: HPV E6-E6AP (protein-protein interaction) inhibitor; the compounds are not sufficiently validated (PMID: 24854633).

2728365 XZFYSTPLSPZNKJ-UHFFFAOYSA-N CC1=CC=C(N1C2=CC=C(C=C2)C(=O)ON3C(=O)CCC3=O)C /rh02007
22 Jun 2017 1651 4-((4-((4-amino-3-methylphenyl)(hydroxy)(4-(phenyl-l2-azaneyl)phenyl)methyl)phenyl)-l2-azaneyl)benzenesulfonic acid

Intended target: HPV E6-E6AP (protein-protein interaction) inhibitor; the compounds are not sufficiently potent nor validated (PMID: 16690141).

/4-4-4-amino-3-methylphenylhydroxy4-phenyl-l2-azaneylphenylmethylphenyl-l2-azaneylbenzenesulfonic
22 Jun 2017 1646 DSHS00884

Intended target: HPV E6-E6AP (protein-protein interaction) inhibitor; the compounds are not sufficiently validated (PMID: 24854633).

2807230 VWFIHGWHMXSTAO-UHFFFAOYSA-N C=CCN1C(=NNC1=S)CSC2=CC=CC=C2[N+](=O)[O-] /dshs00884
22 Jun 2017 1641 S-(1,3-diamino-1,3-dioxopropan-2-yl) O,O-dimethyl phosphorodithioate

Intended target: HPV E6-E6AP (protein-protein interaction) inhibitor; the compounds are not sufficiently validated (PMID: 24854633).

/s-13-diamino-13-dioxopropan-2-yl-oo-dimethyl-phosphorodithioate
22 Jun 2017 1652 2,2'-(3a-methyl-3-(6-methylheptan-2-yl)-2,3,3a,4,5,5a,6,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-6,7-diyl)diacetic acid

Intended target: HPV E6-E6AP (protein-protein interaction) inhibitor; the compounds are not sufficiently potent nor validated (PMID: 16690141).

/22-3a-methyl-3-6-methylheptan-2-yl-233a455a699a9b-decahydro-1h-cyclopentaanaphthalene-67
22 Jun 2017 1647 NSC83143

Intended target: HPV E6-E6AP (protein-protein interaction) inhibitor; the compounds are not sufficiently potent nor validated (PMID: 16690141).

416893 ZFEXNHYQHDJAGL-UHFFFAOYSA-N CCC1=C(OC(CC1)(CC)C(=O)C2=C(C3=CC=CC=C3C(=C2)Cl)OCC(=O)O)C4=C(C5=CC=CC=C5C(=C4)Cl)OCC(=O)O /nsc83143
22 Jun 2017 1642 2-(4-nitrobenzyl)isothiouronium

Intended target: HPV E6-E6AP (protein-protein interaction) inhibitor; the compounds are not sufficiently validated (PMID: 24854633).

/2-4-nitrobenzylisothiouronium
22 Jun 2017 1653 2-((8-(2-carboxybenzoyl)-3a1,5a1-dihydropyren-1-yl)methyl)benzoic acid

Intended target: HPV E6-E6AP (protein-protein interaction) inhibitor; the compounds are not sufficiently potent nor validated (PMID: 16690141).

/2-8-2-carboxybenzoyl-3a15a1-dihydropyren-1-ylmethylbenzoic-acid
22 Jun 2017 1648 NSC117907

Intended target: HPV E6-E6AP (protein-protein interaction) inhibitor; the compounds are not sufficiently potent nor validated (PMID: 16690141).

73135 JPOAXWSMFOLMQH-UHFFFAOYSA-N C1=CC=C(C=C1)C(=C2C=CC(=NC3=CC(=C(C=C3)Cl)C(=O)O)C=C2)C4=CC=C(C=C4)NC5=CC(=C(C=C5)Cl)C(=O)O /nsc117907
22 Jun 2017 1643 Gossypetin

Intended target: HPV E6-E6AP (protein-protein interaction) inhibitor; the compounds are not sufficiently validated (PMID: 24854633).

5280647 YRRAGUMVDQQZIY-UHFFFAOYSA-N C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O /gossypetin
22 Jun 2017 1654 4,4'-((oxybis(4,1-phenylene))bis(sulfanediyl))diphthalic acid

Intended target: HPV E6-E6AP (protein-protein interaction) inhibitor; the compounds are not sufficiently potent nor validated (PMID: 16690141).

/44-oxybis41-phenylenebissulfanediyldiphthalic-acid
22 Jun 2017 1649 NSC135098

Intended target: HPV E6-E6AP (protein-protein interaction) inhibitor; the compounds are not sufficiently potent nor validated (PMID: 16690141).

421520 QQAXLVISCLOIQI-UHFFFAOYSA-N CCCN(CCC)C1=CC=C(C=C1)CC2=CC(=C(C=C2)N(C)C)Cl.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O /nsc135098
22 Jun 2017 1644 (Z)-4-(((methoxycarbonyl)oxy)imino)-1-phenylpyrazolidine-3,5-dione

Intended target: HPV E6-E6AP (protein-protein interaction) inhibitor; the compounds are not sufficiently validated (PMID: 24854633).

/z-4-methoxycarbonyloxyimino-1-phenylpyrazolidine-35-dione
22 Jun 2017 1650 NSC216029

Intended target: HPV E6-E6AP (protein-protein interaction) inhibitor; the compounds are not sufficiently potent nor validated (PMID: 16690141).

5959409 QKJRDUVFCNBDGG-YKXMQWBGSA-N CC1=C(NC(=C1CCC(=O)O)CC2=C(C=C(N2)/C=C/3\C(=C(C(=O)N3)C(C)SC(=O)C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C)C=C /nsc216029
22 Jun 2017 1655 Acid Green 3

Intended target: HPV E6-E6AP (protein-protein interaction) inhibitor; the compounds are not sufficiently potent nor validated (PMID: 16690141).

20803 XKTMIJODWOEBKO-UHFFFAOYSA-M CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5.[Na+] /acid%C2%A0green%C2%A03
26 Jun 2017 1659 Cerdulatinib

Intended target: pan JAK, SYK. Non-selective, more selective pan JAK probes available.

56960607 IYULGYKOHUAYCG-UHFFFAOYSA-N CCS(=O)(=O)N1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4CC4)C(=O)N.Cl /cerdulatinib
26 Jun 2017 1660 Decernotinib

Intended target: JAK3; More potent and selective JAK3 probes available.

59422203 ASUGUQWIHMTFJL-QGZVFWFLSA-N CC[C@](C)(C(=O)NCC(F)(F)F)NC1=NC(=NC=C1)C2=CNC3=C2C=CC=N3 /decernotinib
26 Jun 2017 1661 Pacritinib

Intended target: JAK2, FLT3; More potent and selective JAK2 probes are available.

46216796 HWXVIOGONBBTBY-ONEGZZNKSA-N C1CCN(C1)CCOC2=C3COC/C=C/COCC4=CC=CC(=C4)C5=NC(=NC=C5)NC(=C3)C=C2 /pacritinib
27 Jun 2017 1664 Rottlerin

Intended target=PKC kinases; Rottlerin is a broad specificity kinase inhibitor (PMID: 10998351).

5281847 DEZFNHCVIZBHBI-ZHACJKMWSA-N CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C3=C(C(=C2O)C(=O)/C=C/C4=CC=CC=C4)OC(C=C3)(C)C)O)O /rottlerin
27 Jun 2017 1665 KT5720

Intended target: Protein kinase A; KT5720 is a broad specificity kinase inhibitor (PMID: 10998351).

91050674 ZHEHVZXPFVXKEY-LYGOBDSISA-N CCCCCCOC(=O)[C@@]1(C[C@@H]2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)[C@]1(O2)C)CNC6=O)O /kt5720
06 Jul 2017 1678 ONC201

Intended target=Induction of TRAIL pathway (PMID: 23390247); subsequent publications indicate ONC201's antitumor activity is due to TRAIL-dependent and -independent mechanisms, including the induction of a cellular stress response (PMIDs: 26884599, 26884600, 28423492, 28424227, 28700333).

73777259 VLULRUCCHYVXOH-UHFFFAOYSA-N CC1=CC=CC=C1CN2C(=O)C3=C(CCN(C3)CC4=CC=CC=C4)N5C2=NCC5 /onc201
08 Jul 2017 1705 AJ4

Intended target=PARPs; AJ4 is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

71576800 PPOQMSJVMJCEAI-UHFFFAOYSA-N CC1=CC(=O)Nc2cc(ccc12)c3ccccc3F /aj4
08 Jul 2017 1722 CHEMBL301624

Intended target=PARPs; CHEMBL301624 is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

5322065 PVFGJHYLIHMCQD-UHFFFAOYSA-N C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O)O /chembl301624
08 Jul 2017 1700 Pifithrin-alpha

Intended target=P53; Pifithrin-alpha is unstable and has limited aqueous solubility (PMID: 16170029).

9929138 HAGVCKULCLQGRF-UHFFFAOYSA-N CC1=CC=C(C=C1)C(=O)CN2C3=C(CCCC3)SC2=N.Br /pifithrin-alpha
08 Jul 2017 1717 CHEMBL3092539

Intended target=PARPs; CHEMBL3092539 is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

9107452 HWTVYWVFOWWESR-LBPRGKRZSA-N C[C@@H](C1=CC=CC=N1)NC(=O)CCC2=NC(=O)C3=CC=CC=C3N2 /chembl3092539
08 Jul 2017 1733 CEP-6800

Intended target=PARPs; CEP-6800 is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

14923142 SDXBGOVSVBZDFL-UHFFFAOYSA-N NCc1ccc2[nH]c3c4CCCc4c5C(=O)NC(=O)c5c3c2c1 /cep-6800
08 Jul 2017 1695 FRAX1036

Intended target=PAK1; FRAX1036 is a lipophilic compound with insufficient potency or selectivity to be a chemical probe.

71557891 RYCBSFIKWACFBY-UHFFFAOYSA-N CCN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=C(C=C3)C4=CN=CC(=N4)C)Cl)NCCC5CCN(CC5)C /frax1036
08 Jul 2017 1712 CHEMBL3092521

Intended target=PARPs; CHEMBL3092521 is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

72771094 INPZIMSQNZGLHQ-JTQLQIEISA-N CC[C@@H](CO)NC(=O)CCC1=NC(=O)C2=CC=CC=C2N1 /chembl3092521
08 Jul 2017 1728 Phthalazinone

Intended target=PARPs; Phthalazinone is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

8394 IJAPPYDYQCXOEF-UHFFFAOYSA-N C1=CC=C2C(=C1)C=NNC2=O /phthalazinone
08 Jul 2017 1690 TH588

Intended target=MTH1; TH588's anticancer properties have been attributed to tubulin binding (PMID: 27210421).

73389731 PNMYJIOQIAEYQL-UHFFFAOYSA-N C1CC1NC2=NC(=NC(=C2)C3=C(C(=CC=C3)Cl)Cl)N /th588
08 Jul 2017 1707 CHEMBL3414768

Intended target=PARPs; CHEMBL2179988 is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

118732820 FDQXEDMRIBACLZ-UHFFFAOYSA-N C1CC(=C(C1)C(=O)O)C(=O)NC2=CC=CC(=C2)C(=O)N /chembl3414768
08 Jul 2017 1723 CHEMBL3589281

Intended target=PARPs; CHEMBL3589281 is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

90202994 DTMHAFMUJHYVGK-UHFFFAOYSA-N CN1CCCC2=C1C=C(NC2=O)C3=CC=CC=C3 /chembl3589281
08 Jul 2017 1701 Pifithrin-beta

Intended target=P53; Pifithrin-beta is unstable and has limited aqueous solubility (PMID: 16170029).

443278 IMUKUMUNZJILCG-UHFFFAOYSA-N CC1=CC=C(C=C1)C2=CN3C4=C(CCCC4)SC3=N2 /pifithrin-beta
08 Jul 2017 1718 CHEMBL1688212

Intended target=PARPs; CHEMBL1688212 is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

150896 YWPMKTWUFVOFPL-UHFFFAOYSA-N C1CNC(=O)C2=CC=CC=C21 /chembl1688212
08 Jul 2017 1736 AMG-458

Intended target=cMET; AMG-458 is more potent against RON and inhibits multiple kinases within 10-fold of its IC50 for MET (https://www.ebi.ac.uk/chembl/bioactivity/results/1/cmpd_chemblid/asc/tab...).

24764449 GLBZSOQDAOLMGC-UHFFFAOYSA-N CC1=C(C(=O)N(N1CC(C)(C)O)C2=CC=CC=C2)C(=O)NC3=NC=C(C=C3)OC4=C5C=CC(=CC5=NC=C4)OC /amg-458
08 Jul 2017 1696 TG10129

Intended target=JAK2; TG10129 also potently inhibits BRD4, FLT3 and RET (PMID: 24568369).

16722832 JVDOKQYTTYUYDV-UHFFFAOYSA-N CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)N4CCN(CC4)C /tg10129
08 Jul 2017 1713 CHEMBL483348

Intended target=PARPs; CHEMBL483348 is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

10219702 HRYKZAKEAVZGJD-UHFFFAOYSA-N CC1=NC(=O)C2=C(N1)CCSC2 /chembl483348
08 Jul 2017 1729 KU-0058948

Intended target=PARPs; KU-0058948 is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

11291932 HGEPGGJUGUMFHT-UHFFFAOYSA-N C1CNCCN(C1)C(=O)C2=C(C=CC(=C2)CC3=NNC(=O)C4=CC=CC=C43)F /ku-0058948
08 Jul 2017 1691 S-crizotinib

Intended target=MTH1; S-crizotinib's anticancer properties have been attributed to tubulin binding (PMID: 27210421).

56671814 KTEIFNKAUNYNJU-LBPRGKRZSA-N C[C@@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N /s-crizotinib
08 Jul 2017 1708 CHEMBL2179988

Intended target=PARPs; CHEMBL2179988 is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

717725 GNFSYBNDPOBXLJ-SNAWJCMRSA-N C1=CC(=CC(=C1)NC(=O)/C=C/C(=O)O)C(=O)N /chembl2179988
08 Jul 2017 1724 NSC-123414

Intended target=PARPs; NSC-123414 is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

5320693 SQVXWIUVAILQRH-UHFFFAOYSA-N COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O /nsc-123414
08 Jul 2017 1702 MCB-613

Intended target=pan-steroid receptor co-activator; MCB-613 is chemically reactive and is likely to form non-specific covalent adducts on proteins (http://blogs.sciencemag.org/pipeline/archives/2016/01/19/what-does-one-d...).

2175947 MMBSCBVEHMETSA-GDAWTGGTSA-N CCC1C/C(=C\C2=CN=CC=C2)/C(=O)/C(=C/C3=CN=CC=C3)/C1 /mcb-613
08 Jul 2017 1719 CHEMBL3416132

Intended target=PARPs; CHEMBL3416132 is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

18672397 NMZRTRAYSHQMPR-UHFFFAOYSA-N C1CNC(=O)C2=C1C=CC(=C2)Cl /chembl3416132
08 Jul 2017 1737 LFM-A13

Intended target=BTK; LFM-A13 is not sufficiently potent to be a chemical probe (PMID: 10092645).

54676905 UVSVTDVJQAJIFG-VURMDHGXSA-N C/C(=C(\C#N)/C(=O)NC1=C(C=CC(=C1)Br)Br)/O /lfm-a13
08 Jul 2017 1697 MLN8054

Intended target=Aurora A; MLN8054 binds the GABAA alpha-1 benzodiazepine binding site (PMID: 26101564).

11712649 HHFBDROWDBDFBR-UHFFFAOYSA-N C1C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)C(=N1)C4=C(C=CC=C4F)F)NC5=CC=C(C=C5)C(=O)O /mln8054
08 Jul 2017 1714 CHEMBL3092544

Intended target=PARPs; CHEMBL3092544 is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

72771090 YAXDRRKYLDEMKO-INIZCTEOSA-N CC[C@@H](C1=CC=CC=C1)NC(=O)CCC2=NC(=O)C3=CC=CC=C3N2 /chembl3092544
08 Jul 2017 1730 GJW

Intended target=PARPs; GJW is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

24849157 ZLYVTQGSZRQZLA-UHFFFAOYSA-N C1CCN(C1)CC2=CC3=C(C=C2)N4C=CC=C4C(=O)N3 /gjw
08 Jul 2017 1692 GSK-J1

Intended target=KDM proteins; GSK-J1 is non cell permeable.

56963315 AVZCPICCWKMZDT-UHFFFAOYSA-N C1CN(CCC2=CC=CC=C21)C3=CC(=NC(=N3)C4=CC=CC=N4)NCCC(=O)O /gsk-j1
08 Jul 2017 1709 CHEMBL2179989

Intended target=PARPs; CHEMBL2179989 is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

2058875 GNFSYBNDPOBXLJ-PLNGDYQASA-N C1=CC(=CC(=C1)NC(=O)/C=C\C(=O)O)C(=O)N /chembl2179989
08 Jul 2017 1725 A-620223

Intended target=PARPs; A-620223 is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

16229924 WWKKOAKRYQQEBT-UHFFFAOYSA-N COC1=CC=CC=C1NC(=O)C2=CC=C(C=C2)NC(=O)CCC3=NC(=O)C4=CC=CC=C4N3 /620223
08 Jul 2017 1703 Chloroquine

Intended target=inhibition of autophagy; Chloroquine is active in cells in the absence of a functioning autophagy pathway (PMID: 26677873).

2719 WHTVZRBIWZFKQO-UHFFFAOYSA-N CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl /chloroquine
08 Jul 2017 1720 NSC-22356

Intended target=PARPs; NSC-22356 is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

229015 ISZWRZGKEWQACU-UHFFFAOYSA-N C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC(=CC=C3)O /nsc-22356
08 Jul 2017 1738 Enzastaurin

Intended target=GSKbeta; broad specificity kinase inhibitor.

176167 AXRCEOKUDYDWLF-UHFFFAOYSA-N CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)C6CCN(CC6)CC7=CC=CC=N7 /enzastaurin
08 Jul 2017 1698 Apoptozole

Intended target=HSP70; Apolptozole is lipophilic and self-aggregates in aqueous media, resulting in nonspecific inhibition.

24894064 ZIMMTPFXOMAJTQ-UHFFFAOYSA-N COC1=CC=C(C=C1)C2=C(N(C(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)CC4=CC=C(C=C4)C(=O)N)C5=CC=C(C=C5)OC /apoptozole
08 Jul 2017 1715 CHEMBL3092523

Intended target=PARPs; CHEMBL3092523 is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

9269589 VBHDTUSGPSUCNL-KRWDZBQOSA-N COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC2=NC(=O)C3=CC=CC=C3N2 /chembl3092523
08 Jul 2017 1731 KU-58684

Intended target=PARPs; KU-58684 is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

11725479 YQSZNYLPVBOGPO-UHFFFAOYSA-N C1CC(=O)N(C1=O)C2=C(C=CC(=C2)CC3=NNC(=O)C4=CC=CC=C43)F /ku-58684
08 Jul 2017 1693 Thio-2

Intended target=BAG1-HSC70 interaction; this class of molecules exhibits multiple off-target activities including CYP1A1-mediated generation of reactive intermediates and DNA adducts (PMID: 20670034).

60026058 KWUZCAVKPCRJPO-UHFFFAOYSA-N CCNC1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)C /thio-2
08 Jul 2017 1710 CHEMBL3593715

Intended target=PARPs; CHEMBL3092538 is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

16669387 NZSKSXWSNJEOQY-UHFFFAOYSA-N C1CCC2=C(C1)C(=O)N=C(N2)N3CCN(CC3)CC4=CC=NC=C4 /chembl3593715
08 Jul 2017 1726 IWR-1

Intended target=PARPs; IWR-1 is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

44483163 ZGSXEXBYLJIOGF-ALFLXDJESA-N C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)NC5=CC=CC6=C5N=CC=C6 /iwr-1
08 Jul 2017 1704 K4F

Intended target=PARPs; K4F is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

71464718 LUYWAGVRXKSNLL-DEOSSOPVSA-N CC1(C)OC(=O)N([C@H]1c2ccccc2)c3ccc(cc3)C(=O)Nc4cccc5cccnc45 /k4f
08 Jul 2017 1721 NSC-93392

Intended target=PARPs; NSC-93392 is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

261391 ZHXIMGYEMBZGOI-UHFFFAOYSA-N C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC=C(C=C3)F /nsc-93392
08 Jul 2017 1699 Pifithrin-mu

Intended target=HSP70; Pifithrin-mu has a potentially reactive chemical scaffold and likely modifies proteins containing cysteine thiols.

327653 ZZUZYEMRHCMVTB-UHFFFAOYSA-N C1=CC=C(C=C1)C#CS(=O)(=O)N /pifithrin-mu
08 Jul 2017 1716 3-Aminobenzoic Acid

Intended target=PARPs; 3-Aminobenzoic Acid is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

7419 XFDUHJPVQKIXHO-UHFFFAOYSA-N C1=CC(=CC(=C1)N)C(=O)O /3-aminobenzoic-acid
08 Jul 2017 1732 BZC

Intended target=PARPs; BZC is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

1511 NVVWVYYHTKCIAE-UHFFFAOYSA-N COC1=CC=CC(=C1)C2=NC3=C(C=CC=C3N2)C(=O)N /bzc
08 Jul 2017 1694 Thioflavin S

Intended targets: BAG1, HSC70, CRAF; Thioflavin S is a complex mixture of compounds.

/thioflavin-s
08 Jul 2017 1711 CHEMBL3092538

Intended target=PARPs; CHEMBL3092521 is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

9107457 HWTVYWVFOWWESR-GFCCVEGCSA-N C[C@H](C1=CC=CC=N1)NC(=O)CCC2=NC(=O)C3=CC=CC=C3N2 /chembl3092538
08 Jul 2017 1727 AG-014376

Intended target=PARPs; AG-014376 is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

15471697 YGWPGDARNHILRV-UHFFFAOYSA-N O=C1NCCc2c([nH]c3cccc1c23)c4ccc(CN5CCCC5)cc4 /ag-014376
08 Jul 2017 1739 4-Bromo-Benzamide

Intended target=PARPs; 4-Bromo-Benzamide is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

69683 ZRWNRAJCPNLYAK-UHFFFAOYSA-N C1=CC(=CC=C1C(=O)N)Br /4-bromo-benzamide
08 Jul 2017 1740 Flavone

Intended target=PARPs; Flavone is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

10680 VHBFFQKBGNRLFZ-UHFFFAOYSA-N C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2 /flavone
08 Jul 2017 1741 WLH

Intended target=PARPs; WLH is a relatively non-selective PARP inhibitor with insufficient potency, selectivity or validation in cells to be a chemical probe.

208781 SQCWABLHLAOJBR-UHFFFAOYSA-N CN1CCN(CC1)C2=NC3=C(CCCC3)C(=O)N2 /wlh
09 Aug 2017 1808 RUSKI-43

Intended target: HHAT; RUSKI-43 inhibited reporter signal under Shh (and HHAT)-independent conditions, and RUSKI-43 is cytotoxic to Shh-Light2 cells, which do not depend on Shh signaling for their survival (EC50=11 uM).

46006640 AEENEMOEBJOKGN-UHFFFAOYSA-N CCC(C)CNCC(=O)N1CCC2=C(C1COC3=CC=CC(=C3)C)C=CS2 /ruski-43
09 Aug 2017 1809 RUSKI-41

Intended target: HHAT; RUSKI-41 inhibited reporter signal under Shh (and HHAT)-independent conditions, and RUSKI-43 is cytotoxic to Shh-Light2 cells, which do not depend on Shh signaling for their survival (EC50=21 uM).

102204927 LPTGUSPVGHUCQF-UHFFFAOYSA-N CC1=C(C=CC(=C1)OCC2C3=C(CCN2C(=O)CNCC=C)SC=C3)Cl /ruski-41
01 Dec 2020 2139 Tanespimycin (17-AAG)

Tanespimycin, commonly referred as 17-AAG, is an HSP90 inhibitor related to the natural product geldanamycin which has the significant limitation that its potency in cells is highly dependent on the levels of the quinone reductase NQO1 (DT-diaphorase). Human cells with high levels of NQO1 are much more sensitive to tanespimicin/17-AAG than cells having low levels and those lacking activity due to NQO1 polymorphism. This effect is over and above the intrinsic sensitivity of HSP90 inhibition in cells and confounds the interpretation of the involvement of HSP90 in the cellular effects being studied, such as cell proliferation. The mechanism is that NQO1 converts the benzoquinone ansamycin tanespimicin/17-AAG to the hydroquinone form which is a more potent HSP90 inhibitor. The effect was first published by Kelland et al as long ago as 1999 using human cancer cell line panels and an isogenic cell line pair model. The dependence of 17-AAG sensitivity on NQO1 expression has subsequently been confirmed by other groups, most notably using very large human cancer cell line panels. Despite these findings and the discovery of other non-quinone containing HSP90 inhibitory chemotypes, tanespimycin/17-AAG continues to be used as a chemical probe for HSP90. If used at all, alternative chemotypes should also be used alongside tanespimycin/17-AAG, including the recommended resorcinol-class chemical probe luminespib and/or other HSP90 inhibitors such as the resorcinol onalespib and the purine class inhibitor BIIB021. Useful references: (Kelland et al 1999, Workman et al 2012, Guo et al 2006).

6505803 AYUNIORJHRXIBJ-TXHRRWQRSA-N CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC /tanespimycin-17-aag
29 Mar 2021 2299 Talabostat

Talabostat is a nonselective inhibitor for DPP4, FAP, DPP8, and DPP9 studied in clinical trials for the treatment of solid tumor malignancy and advanced stage nonsmall cell lung cancer; the available evidence did not reveal a sufficiently robust therapeutic response to merit further clinical development (136, 137). Furthermore, treatment of DPP4 null (Dpp4−/− or Cd26−/−) mice with PT-100 demonstrated stimulation of cytokine and chemokine production and a reduction in tumor incidence, suggesting that inhibition of DPP4 is not the main molecular target for these actions of PT-100. DOI: 10.1210/er.2014-1035

 

6918572 FKCMADOPPWWGNZ-YUMQZZPRSA-N CC(C)[C@H](N)C(N1[C@H](B(O)O)CCC1)=O /talabostat
27 May 2021 2368 Tris-DBA palladium

In Kallemeijn W et al 2019 is highlighted the fundamental inability of Tris-DBA palladium to inhibit cellular N-myristoylation while inducing marked cytotoxicity and apoptosis. This evidence invalidates this compound as an NMT inhibitor (PMID: 31006618)

9811564 CYPYTURSJDMMMP-WVCUSYJESA-N C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.[Pd].[Pd] /tris-dba-palladium
27 May 2021 2369 D-NMAPPD

Recent data reported by Kallemeijn W et al 2019 invalidate D-NMAPPD as an NMT inhibitor. Data include direct evidence for failed target engagement in a selection of cell lines previously reported using D-NMAPPD as a putative NMT inhibitor (PMID: 31006618).

16038965 XUSDVLHKNBOGJY-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NC(CO)C(C1=CC=C(C=C1)[N+](=O)[O-])O /d-nmappd
27 May 2021 2370 2-hydroxymyristic acid

In 2019 Kallemeijn W et al reported that at 100 μM 2-hydroxymyristic acid did not inhibit recombinant NMT1 or inhibit cellular N-myristoylation by a wide range of assays, and thus it was invalidated as an NMT inhibitor (PMID: 31006618).

1563 JYZJYKOZGGEXSX-UHFFFAOYSA-N CCCCCCCCCCCCC(C(=O)O)O /2-hydroxymyristic-acid
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