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Background Information of CDK9-IN-32

CDK9-IN-32 (Compound 38) is a highly selective and potent CDK9 kinase inhibitor with an IC50 of 0.002±0.0001 μM. CDK9 is a key regulator of transcription elongation in eukaryotic cells and has been considered as a potential drug target for several diseases including cardiac hypertrophy and certain cancers such as a variety of blood cancers as well as solid tumors.

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Mechanism and Indications

Signaling Pathways Cell Cycle/DNA Damage
Target CDK
Research Area Cancer

Clinical Information

Product Name Sponsor & Collaborators Indications Start Date End Date Phase

Chemical Information

M.Wt Formula CAS No. Synonyms
490.04 C24H29ClFN5OS Compound 38

Structure Information of CDK9-IN-32

Smiles [[email protected]@H]1(NC2=NC=C(Cl)C(C3=CSC(NCC4=CC=C(F)C=C4)=N3)=C2)CC[[email protected]@H](NCCOC)CC1 |&1:0,25|
InChI InChI=1S/C24H29ClFN5OS/c1-32-11-10-27-18-6-8-19(9-7-18)30-23-12-20(21(25)14-28-23)22-15-33-24(31-22)29-13-16-2-4-17(26)5-3-16/h2-5,12,14-15,18-19,27H,6-11,13H2,1H3,(H,28,30)(H,29,31)/t18-,19-

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CDK9-IN-6 1391855-95-0 C27H37ClN6O2 5
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Purvalanol B 212844-54-7 C20H25ClN6O3 22

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[1].Beilei Wang, et al. Discovery of 4-(((4-(5-chloro-2-(((1s,4s)-4-((2-methoxyethyl)amino)cyclohexyl)amino)pyridin-4-yl)thiazol-2-yl)amino)methyl)tetrahydro-2H-pyran-4-carbonitrile (JSH-150) as a novel highly selective and potent CDK9 kinase inhibitor. Eur J Med Chem. 13 September 2018.
Through a structure-guided rational drug design approach, we have discovered a highly selective inhibitor compound 40 (JSH-150), which exhibited an IC50 of 1 nM against CDK9 kinase in the biochemical assay and achieved around 300–10000-fold selectivity over other CDK kinase family members. In addition, it also displayed high selectivity over other 468 kinases/mutants (KINOMEscan S score(1) = 0.01). Compound 40 displayed potent antiproliferative effects against melanoma, neuroblastoma, hepatoma, colon cancer, lung cancer as well as leukemia cell lines. It could dose-dependently inhibit the phosphorylation of RNA Pol II, suppress the expression of MCL-1 and C-Myc, arrest the cell cycle and induce the apoptosis in the leukemia cells. In the MV4-11 cell-inoculated xenograft mouse model, 10 mg/kg dosage of 40 could almost completely suppress the tumor progression. The high selectivity and good in vivo PK/PD profile suggested that 40 would be a good pharmacological tool to study CDK9-mediated physiology and pathology as well as a potential drug candidate for leukemia and other cancers.

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