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
SMILES / InChI / InChIKey
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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
InChI Key YCVGLKWJKIKVBI-MJGOQNOKSA-N
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
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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 7.4 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.