Compound Detail

CHEMBL3719096

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CCNC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3719096
Phase	Preclinical
Structure Type	MOL
InChI Key	QZCITBQFXYREEJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

525.0

MW (Da)

5.42

ALogP

HBA

HBD

111.8

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 8.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-adrenergic receptor kinase 1 CHEMBL4079	IC50	8.35	8.35	4.5	1
CDK3/Cyclin E CHEMBL3038471	IC50	7.8	7.8	16.0	1
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	7.43	7.43	37.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	7.14	7.14	73.0	1
Aurora kinase A CHEMBL4722	IC50	6.79	6.79	163.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.52	6.1125	300.0	4
NCI-H460 CHEMBL396	IC50	5.82	5.82	1500.0	1
MDA-MB-231 CHEMBL400	IC50	5.34	5.34	4600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-adrenergic receptor kinase 1	IC50	=	4.5	nM	8.35	Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinate...	-
CDK3/Cyclin E	IC50	=	16.0	nM	7.8	Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge...	-
Cyclin-dependent kinase 2/cyclin E1	IC50	=	37.0	nM	7.43	Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge...	-
Cyclin-dependent kinase 1/cyclin B1	IC50	=	73.0	nM	7.14	Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagge...	-
Aurora kinase A	IC50	=	163.0	nM	6.79	Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expr...	-
NON-PROTEIN TARGET	IC50	=	300.0	nM	6.52	Antiproliferative activity against human SW620 cells assessed as inhibition of c...	-
NON-PROTEIN TARGET	IC50	=	300.0	nM	6.52	Antiproliferative activity against human KG1a cells assessed as inhibition of ce...	-
NON-PROTEIN TARGET	IC50	=	900.0	nM	6.05	Antiproliferative activity against human DU145 cells assessed as inhibition of c...	-
NCI-H460	IC50	=	1500.0	nM	5.82	Antiproliferative activity against human NCI-H460 cells assessed as inhibition o...	-
NON-PROTEIN TARGET	IC50	=	4400.0	nM	5.36	Antiproliferative activity against human MIAPaCa2 cells assessed as inhibition o...	-
MDA-MB-231	IC50	=	4600.0	nM	5.34	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	-

Data from ChEMBL 36 via Core Engine