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BAY-598 | BAY-598 : Inhibitor of SMYD2
RATINGS:
Cellular Use: (3 reviews)

In Model Organisms: (3 reviews)
Probe Summary
Selectivity
Potency
In Vivo
Control Compounds
Chemical Information
References
Vendors
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Probe Summary

Targets Biochemical/Biophysical Potency Cellular Potency
SMYD2
  • IC50:27 nM
  • IC50:58 nM
Inhibitor
50 nM - 2 uM

Selectivity

In Cell Selectivity Assessment

Potency: IC50 - SMYD3 3 uM

Potency Assay Off-Target:
BAY-598 showed 100-fold selectivity for SMYD2 over 30 protein methyltranferases including SMYD3, SUV ...
Selectivity Assessment Description:
No significant activity was detected in KINOMEscan (DiscoveRx) or LeadProfilingScreen (Eurofin Pa ...

Potency
Cellular
In Vitro

SMYD2

Mode of Action: Inhibitor

Structure-Activity-Relationship data available? Yes

DOI Reference: 10.1021/acs.jmedchem.5b01890

In Vivo Validations

Rat, Mouse
Dose: 0.8 mg/kg (rat), 10-100 mg/kg (mouse)
Route of delivery: Oral
Systemic clearance: 1.6 L/h/kg (rat)
Organ of interest (O): subcutaneous tumor xenograft (mouse)
Target engagement assay: Yes, indirect. Ex vivo protein substrate methylation assay in tumor cells overexpressing SMYD2.

DOI Reference: 10.1021/acs.jmedchem.5b01890

Negative Control Compounds

BAY-369
Notes: BAY-369 inhibits the in vitro methylation of p53K370 with IC50 > 70 micromolar.

Orthogonal Probes def

LLY-507

Chemical Information

Molecular Formula C22H20Cl2F2N6O3
SMILEs CCN(C(=O)CO)[C@H]1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1
InChI InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m0/s1
Molecular weight 524.09 Da
AlogP 0.0
HBond acceptors 9
HBond donors 2
Atoms 55

References

Publications

Cross References

canSARChEMBLBindingDB

Vendors

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Expert Reviews

by SERP
(on 17 May 2016)
Cellular Use Rating
In Model Organisms
(The reviewer did not leave any public comments)
by SERP
(on 18 May 2016)
Cellular Use Rating
In Model Organisms
In KYSE-150 cells, BAY-598 reduces p53K370me (relative to p53K370) with IC50 = 50 nM. Use BAY-598 in parallel with its control compound BAY-369 in cell assays.
by SERP
(on 4 Jun 2016)
Cellular Use Rating
In Model Organisms
This is a potent, selective probe suitable for cellular studies with on-target activity expected between 50-1000 nM. If used above 5000 nM, there is a potential for SMYD3 inhibition (unconfirmed). The...
Note: The Chemical Probes Portal only endorses compounds as chemical probes for use as specific and selective modulators of the proposed target if they receive three or more (3-4) stars. Read more about our evaluation criteria