Compound Detail

CHEMBL4648005

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C=CC(=O)Nc1ccc(NC2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4648005
Phase	Preclinical
Structure Type	MOL
InChI Key	KHUWOOWXQFGVBZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

511.7

MW (Da)

6.68

ALogP

HBA

HBD

92.1

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 2 CHEMBL301	IC50	7.8	7.8	15.7	1
CDK2/Cyclin A1 CHEMBL3038470	IC50	7.8	7.8	15.7	1
CDK9/cyclin T1 CHEMBL2111389	IC50	7.51	7.51	30.9	1
CDK7/Cyclin H/MNAT1 CHEMBL3038473	IC50	6.25	6.25	557.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CDK2/Cyclin A1	IC50	=	15.7	nM	7.8	Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 ...	32502343
Cyclin-dependent kinase 2	IC50	=	15.7	nM	7.8	Pulldown Assay: Jurkat cells were treated with DMSO or concentration of compound...	-
CDK9/cyclin T1	IC50	=	30.9	nM	7.51	Inhibition of recombinant human full-length His-tagged CDK9/Cyclin T1 expressed ...	32502343
CDK7/Cyclin H/MNAT1	IC50	=	557.0	nM	6.25	Inhibition of recombinant human full-length His-tagged CDK7/Cyclin H/MNAT1 expre...	32502343

PubMed	DOI	Target Context	# Activities
32502343	10.1021/acs.jmedchem.9b01929	CDK2/Cyclin A1	1
32502343	10.1021/acs.jmedchem.9b01929	CDK7/Cyclin H/MNAT1	1
32502343	10.1021/acs.jmedchem.9b01929	CDK9/cyclin T1	1
32502343	10.1021/acs.jmedchem.9b01929	Cyclin-dependent kinase 12/13	1

Data from ChEMBL 36 via Core Engine