Cdk/Crk inhibitor   Click here for help

GtoPdb Ligand ID: 5943

Synonyms: pyrazolopyrimidone analog, RGB-286147
Compound class: Synthetic organic
Comment: Please note that ChEMBL represents this compound as a tautomer of our structure.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 92.51
Molecular weight 472.11
XLogP 4.9
No. Lipinski's rules broken 0
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Canonical SMILES OCCOc1ccc(cc1)Cc1nc(=O)c2c(n1)n([nH]c2C(C)C)c1c(Cl)cccc1Cl
Isomeric SMILES OCCOc1ccc(cc1)Cc1nc(=O)c2c(n1)n([nH]c2C(C)C)c1c(Cl)cccc1Cl
InChI InChI=1S/C23H22Cl2N4O3/c1-13(2)20-19-22(29(28-20)21-16(24)4-3-5-17(21)25)26-18(27-23(19)31)12-14-6-8-15(9-7-14)32-11-10-30/h3-9,13,28,30H,10-12H2,1-2H3
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
cyclin dependent kinase 7 Primary target of this compound Hs Inhibitor Inhibition 7.2 pIC50 - 2
pIC50 7.2 (IC50 7.1x10-8 M) [2]
Description: CDK7/cyclin H
cyclin dependent kinase 6 Hs Inhibitor Inhibition 6.6 pIC50 - 2
pIC50 6.6 (IC50 2.82x10-7 M) [2]
Description: CDK6/cyclin D3 complex
glycogen synthase kinase 3 beta Hs Inhibitor Inhibition 6.1 pIC50 - 2
pIC50 6.1 (IC50 7.54x10-7 M) [2]