ICEC0942   Click here for help

GtoPdb Ligand ID: 9903

Synonyms: CT7001 [2] | PPDA-001 [1] | samuraciclib (proposed INN)
PDB Ligand
Compound class: Synthetic organic
Comment: ICEC0942 (a.k.a. CT7001) is an orally available, non-covalent, selective inhibitor of cyclin dependent kinase 7 (CDK7) that was developed as a new transcription-targeting approach for potential cancer therapy [2]. It was developed by the same group who identified BS-181. The chemical structure is claimed in patent US20160362410A1 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 86.51
Molecular weight 394.25
XLogP 3.9
No. Lipinski's rules broken 0
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Canonical SMILES OC1CNCCC1CNc1cc(NCc2ccccc2)n2c(n1)c(cn2)C(C)C
Isomeric SMILES O[C@H]1CNCC[C@@H]1CNc1cc(NCc2ccccc2)n2c(n1)c(cn2)C(C)C
InChI InChI=1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1
Bioactivity Comments
CDK4, CDK6 and CDK8 are not substantially inhibited by ICEC0942 [2]. ICEC0942 is effective as a single agent and in combination with endocrine therapies in ER-positive breast cancer. It achieves good tissue penetration, as indicated by ICEC0942 levels detected in xenograft tumours.
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 7 Primary target of this compound Hs Inhibitor Inhibition 7.4 pIC50 - 2
pIC50 7.4 (IC50 4x10-8 M) [2]
Description: In a biochemical assay.
cyclin dependent kinase 2 Hs Inhibitor Inhibition 6.2 pIC50 - 2
pIC50 6.2 (IC50 6.2x10-7 M) [2]
Description: In a biochemical assay.
cyclin dependent kinase 9 Hs Inhibitor Inhibition 5.9 pIC50 - 2
pIC50 5.9 (IC50 1.2x10-6 M) [2]
Description: In a biochemical assay.
cyclin dependent kinase 1 Hs Inhibitor Inhibition 5.7 pIC50 - 2
pIC50 5.7 (IC50 1.8x10-6 M) [2]
Description: In a biochemical assay.