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

Large-scale screening data

EMD Millipore KinaseProfilerTM screen/Reaction Biology Kinase HotspotSM screen
A screen profiling 158 kinase inhibitors (Calbiochem Protein Kinase Inhibitor Library I and II, catalogue numbers 539744 and 539745) for their inhibitory activity at 1µM and 10µM against 234 human recombinant kinases using the EMD Millipore KinaseProfilerTM service.

A screen profiling the inhibitory activity of 178 commercially available kinase inhibitors at 0.5µM against a panel of 300 recombinant protein kinases using the Reaction Biology Corporation Kinase HotspotSM platform.

http://www.millipore.com/techpublications/tech1/pf3036
http://www.reactionbiology.com/webapps/main/pages/kinase.aspx


Reference: 1-2

Key to terms and symbols Click column headers to sort
Target Name in screen Sp. Type Action % Activity remaining at 0.5µM % Activity remaining at 1µM % Activity remaining at 10µM
glycogen synthase kinase 3 beta GSK3β/GSK3b Hs Inhibitor Inhibition 61.3 118.0 94.0
Protein kinase G (PKG) 2 nd/PKG2(PRKG2) Hs Inhibitor Inhibition 62.2
fms related receptor tyrosine kinase 3 Flt3/FLT3 Hs Inhibitor Inhibition 71.0 83.0 73.0
calcium/calmodulin dependent protein kinase I CaMKI/CAMK1a Hs Inhibitor Inhibition 75.2 96.0 77.0
protein kinase C gamma PKCγ/PKCg Hs Inhibitor Inhibition 77.6 96.0 91.0
cyclin dependent kinase 2 CDK2/cyclin E Hs Inhibitor Inhibition 77.9
KIT proto-oncogene, receptor tyrosine kinase cKit/c-Kit Hs Inhibitor Inhibition 78.6 93.0 93.0
serine/threonine kinase 24 MST3/MST3(STK24) Hs Inhibitor Inhibition 78.9 80.0 85.0
STE20 like kinase nd/SLK(STK2) Hs Inhibitor Inhibition 80.2
CDC like kinase 2 CLK2/CLK2 Hs Inhibitor Inhibition 81.2 99.0 74.0
Displaying the top 10 targets  View all targets in screen »