Cdk4 inhibitor II   

GtoPdb Ligand ID: 5951

Synonyms: NSC 625987 | NSC-625987 | NSC625987
Compound class: Synthetic organic
Comment: NSC 625987 was originally reported as a cyclin-dependent kinase 4 (CDK4) inhibitor, with >500-fold selectivity compared to CDK2 (IC50 >100 μM for cdc2/cyclin A, CDK2/cyclin A and CDK2/cyclin E) [4]. However, kinase profiling results reported by Jorda et al. (2018) found that no kinases tested were >50% inhibited by 10 μM NSC 625987 [3]. In addition, these authors found no evidence of CDK4 inhibition in cellular assays. Therefore, caution is advised when choosing CDK4 pharmacological tools.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 0
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 66.34
Molecular weight 271.07
XLogP 4.16
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(c2c1[nH]c1ccccc1c2=S)OC
Isomeric SMILES COc1ccc(c2c1[nH]c1ccccc1c2=S)OC
InChI InChI=1S/C15H13NO2S/c1-17-11-7-8-12(18-2)14-13(11)15(19)9-5-3-4-6-10(9)16-14/h3-8H,1-2H3,(H,16,19)
InChI Key KFAKESMKRPNZTM-UHFFFAOYSA-N
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
cyclin dependent kinase 4 Hs Inhibitor Inhibition 6.7 pIC50 - 4
pIC50 6.7 (IC50 2x10-7 M) [4]
Description: CDK4/cyclin D1 complex used in assay
cyclin dependent kinase 2 Hs Inhibitor Inhibition <4.0 pIC50 - 4
pIC50 <4.0 (IC50 >1x10-4 M) [4]
Description: CDK2/cyclin A complex used in assay