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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

canSAR543398
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 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