Compound Detail

CHEMBL3716279

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CC(C)(Nc1ccc(Cl)c(C(=O)NC2CC2)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3716279
Phase	Preclinical
Structure Type	MOL
InChI Key	WOBKYDKXSVLQGJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

537.0

MW (Da)

5.57

ALogP

HBA

HBD

111.8

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-adrenergic receptor kinase 1 CHEMBL4079	IC50	8.06	8.06	8.8	1
CDK3/Cyclin E CHEMBL3038471	IC50	7.39	7.39	41.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	6.89	6.89	128.0	1
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	6.88	6.88	131.0	1
Aurora kinase A CHEMBL4722	IC50	6.33	6.33	472.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.3	5.89	500.0	3
NCI-H460 CHEMBL396	IC50	5.7	5.7	2000.0	1
MDA-MB-231 CHEMBL400	IC50	5.44	5.44	3600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-adrenergic receptor kinase 1	IC50	=	8.8	nM	8.06	Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinate...	-
CDK3/Cyclin E	IC50	=	41.0	nM	7.39	Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge...	-
Cyclin-dependent kinase 1/cyclin B1	IC50	=	128.0	nM	6.89	Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagge...	-
Cyclin-dependent kinase 2/cyclin E1	IC50	=	131.0	nM	6.88	Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge...	-
Aurora kinase A	IC50	=	472.0	nM	6.33	Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expr...	-
NON-PROTEIN TARGET	IC50	=	500.0	nM	6.3	Antiproliferative activity against human SW620 cells assessed as inhibition of c...	-
NON-PROTEIN TARGET	IC50	=	1100.0	nM	5.96	Antiproliferative activity against human DU145 cells assessed as inhibition of c...	-
NCI-H460	IC50	=	2000.0	nM	5.7	Antiproliferative activity against human NCI-H460 cells assessed as inhibition o...	-
MDA-MB-231	IC50	=	3600.0	nM	5.44	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	-
NON-PROTEIN TARGET	IC50	=	3900.0	nM	5.41	Antiproliferative activity against human MIAPaCa2 cells assessed as inhibition o...	-

Data from ChEMBL 36 via Core Engine