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)
Nov 4 2015 - 8:19am 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
Jul 26 2016 - 5:44pm 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
Jul 26 2016 - 6:04pm 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
Jul 26 2016 - 6:14pm 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
Jul 31 2016 - 11:55am 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
Jul 31 2016 - 12:23pm 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
Aug 1 2016 - 4:48pm 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
Nov 11 2016 - 1:09pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:32pm 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
Dec 8 2016 - 6:48pm 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
Dec 8 2016 - 6:48pm 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
Dec 8 2016 - 6:48pm 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
Dec 12 2016 - 11:08am 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
Dec 15 2016 - 10:16am 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
Jan 3 2017 - 9:11am 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
Jan 30 2017 - 2:10pm 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
Jan 30 2017 - 2:10pm 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
Jan 30 2017 - 2:10pm 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
Jan 30 2017 - 3:44pm 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
Jan 30 2017 - 3:44pm 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
Jan 30 2017 - 3:44pm 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
Jan 30 2017 - 3:44pm 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
Jan 30 2017 - 3:44pm 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
Jan 30 2017 - 3:44pm 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
Jan 30 2017 - 3:44pm 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
Jan 30 2017 - 3:44pm 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
Jan 30 2017 - 3:44pm 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
Jan 30 2017 - 3:44pm 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
Jan 30 2017 - 3:44pm 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
Jan 30 2017 - 3:44pm 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
Jan 30 2017 - 3:44pm 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
Jan 30 2017 - 3:44pm 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
Jan 30 2017 - 3:44pm 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
Jan 31 2017 - 4:42pm 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
Mar 1 2017 - 5:03pm 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
Mar 1 2017 - 5:03pm 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
Mar 1 2017 - 5:03pm 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
Mar 2 2017 - 5:45am 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
Mar 2 2017 - 5:45am 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
Mar 2 2017 - 5:45am 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
Mar 2 2017 - 5:45am 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
Mar 2 2017 - 5:45am 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
Mar 2 2017 - 5:45am 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
Mar 2 2017 - 5:45am 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
Mar 2 2017 - 5:45am 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
Mar 2 2017 - 5:45am 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
Mar 2 2017 - 5:45am 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
Mar 2 2017 - 5:45am 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
Mar 2 2017 - 5:45am 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
Mar 2 2017 - 5:45am 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
Mar 2 2017 - 5:45am 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
Mar 2 2017 - 5:45am 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
Mar 2 2017 - 5:45am 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
Mar 2 2017 - 5:45am 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
Mar 2 2017 - 9:27am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 7 2017 - 10:45am 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
Mar 17 2017 - 11:13am 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
Mar 20 2017 - 11:56am 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
Mar 20 2017 - 11:56am 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
Mar 21 2017 - 10:54am 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
Apr 7 2017 - 3:22pm 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
Apr 11 2017 - 1:04pm 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
Apr 11 2017 - 1:04pm 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
Apr 11 2017 - 1:04pm 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
Apr 11 2017 - 1:04pm 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
Apr 11 2017 - 1:04pm 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
Apr 11 2017 - 1:04pm 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
Apr 11 2017 - 1:04pm 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
May 25 2017 - 2:48pm 1575 TH287 Intended target=MTH1; TH287's anticancer properties have been attributed to tubulin binding (PMID: 27210421). URWCXPXBBI URWCXPXBBITYLR-UHFFFAOYSA-N CNC1=NC(=NC(=C1)C2=C(C(=CC=C2)Cl)Cl)N /th287
Jun 2 2017 - 11:54am 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
Jun 2 2017 - 11:54am 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
Jun 2 2017 - 11:54am 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
Jun 2 2017 - 11:54am 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
Jun 2 2017 - 11:54am 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
Jun 2 2017 - 11:54am 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
Jun 2 2017 - 11:54am 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
Jun 2 2017 - 12:29pm 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
Jun 22 2017 - 4:03pm 1649 NSC13098 Intended target: HPV E6-E6AP (protein-protein interaction) inhibitor; the compounds are not sufficiently potent nor validated (PMID: 16690141). 224543 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 /nsc13098
Jun 22 2017 - 4:03pm 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
Jun 22 2017 - 4:03pm 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
Jun 22 2017 - 4:03pm 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
Jun 22 2017 - 4:03pm 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
Jun 22 2017 - 4:03pm 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
Jun 22 2017 - 4:03pm 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
Jun 22 2017 - 4:03pm 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
Jun 22 2017 - 4:03pm 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
Jun 22 2017 - 4:03pm 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
Jun 22 2017 - 4:03pm 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
Jun 22 2017 - 4:03pm 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
Jun 22 2017 - 4:03pm 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
Jun 22 2017 - 4:03pm 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
Jun 22 2017 - 4:40pm 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
Jun 26 2017 - 10:18am 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
Jun 26 2017 - 10:18am 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
Jun 26 2017 - 10:23am 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
Jun 27 2017 - 3:06pm 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
Jun 27 2017 - 3:17pm 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
Jul 6 2017 - 11:18am 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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/display). 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 1694 Thioflavin S Intended targets: BAG1, HSC70, HSP70, CRAF; Thioflavin S is a complex mixture of compounds. /thioflavin-s
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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-do-with-these). 2175947 MMBSCBVEHMETSA-GDAWTGGTSA-N CCC1C/C(=C\C2=CN=CC=C2)/C(=O)/C(=C/C3=CN=CC=C3)/C1 /mcb-613
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 2:22pm 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
Jul 8 2017 - 3:55pm 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
Jul 8 2017 - 3:59pm 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
Jul 8 2017 - 4:02pm 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
CSV