Compound Detail

CHEMBL3719041

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3719041
Phase	Preclinical
Structure Type	MOL
InChI Key	ITHPWIHYZQLUIG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

496.9

MW (Da)

4.77

ALogP

HBA

HBD

125.8

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 8.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-adrenergic receptor kinase 1 CHEMBL4079	IC50	8.49	8.49	3.2	1
CDK3/Cyclin E CHEMBL3038471	IC50	7.64	7.64	23.0	1
Aurora kinase A CHEMBL4722	IC50	7.4	7.4	40.0	1
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	7.28	7.28	52.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	7.08	7.08	83.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.52	6.0025	300.0	4
NCI-H460 CHEMBL396	IC50	6.05	6.05	900.0	1
MDA-MB-231 CHEMBL400	IC50	5.8	5.8	1600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-adrenergic receptor kinase 1	IC50	=	3.2	nM	8.49	Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinate...	-
CDK3/Cyclin E	IC50	=	23.0	nM	7.64	Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge...	-
Aurora kinase A	IC50	=	40.0	nM	7.4	Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expr...	-
Cyclin-dependent kinase 2/cyclin E1	IC50	=	52.0	nM	7.28	Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge...	-
Cyclin-dependent kinase 1/cyclin B1	IC50	=	83.0	nM	7.08	Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagge...	-
NON-PROTEIN TARGET	IC50	=	300.0	nM	6.52	Antiproliferative activity against human SW620 cells assessed as inhibition of c...	-
NON-PROTEIN TARGET	IC50	=	500.0	nM	6.3	Antiproliferative activity against human DU145 cells assessed as inhibition of c...	-
NCI-H460	IC50	=	900.0	nM	6.05	Antiproliferative activity against human NCI-H460 cells assessed as inhibition o...	-
MDA-MB-231	IC50	=	1600.0	nM	5.8	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	-
NON-PROTEIN TARGET	IC50	=	1600.0	nM	5.8	Antiproliferative activity against human IGROV1 cells assessed as inhibition of ...	-
NON-PROTEIN TARGET	IC50	=	4100.0	nM	5.39	Antiproliferative activity against human MIAPaCa2 cells assessed as inhibition o...	-

Data from ChEMBL 36 via Core Engine