Compound Detail

CHEMBL4796500

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CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3OCCC4)c(Cl)cn2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4796500
Phase	Preclinical
Structure Type	MOL
InChI Key	IIFJRNNBNQWDLA-UONOGXRCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.9

MW (Da)

3.01

ALogP

HBA

HBD

98.1

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.96

EC50 1 meas. best 6.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CDK9/cyclin T1 CHEMBL2111389	IC50	6.96	6.96	110.0	1
Cyclin-dependent kinase 9 CHEMBL3116	IC50	6.92	6.69	120.0	2
Cyclin-dependent kinase 9 CHEMBL3116	EC50	6.58	6.58	260.0	1

Parameter	Value	Units	Species
CL	3.0	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CDK9/cyclin T1	IC50	=	110.0	nM	6.96	Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 ...	33306391
Cyclin-dependent kinase 9	IC50	=	120.0	nM	6.92	Kinase Assay (High ATP Concentration): Activity of CDK9 was determined in-vitro ...	-
Cyclin-dependent kinase 9	EC50	=	260.0	nM	6.58	Inhibition of CDK9 in human MV4-11 cells assessed as induction of caspase-3/7 ac...	33306391
Cyclin-dependent kinase 9	IC50	=	350.0	nM	6.46	Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2...	33306391

PubMed	DOI	Target Context	# Activities
33306391	10.1021/acs.jmedchem.0c01754	No relevant target	2
33306391	10.1021/acs.jmedchem.0c01754	ADMET	2
33306391	10.1021/acs.jmedchem.0c01754	Cyclin-dependent kinase 9	2
33306391	10.1021/acs.jmedchem.0c01754	CDK9/cyclin T1	1

Data from ChEMBL 36 via Core Engine