Compound Detail

CHEMBL3717995

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3717995
Phase	Preclinical
Structure Type	MOL
InChI Key	PEJLZSHWCASCSY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

544.0

MW (Da)

4.41

ALogP

HBA

HBD

132.4

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 8.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CDK3/Cyclin E CHEMBL3038471	IC50	8.06	8.06	8.7	1
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	7.7	7.7	20.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	6.85	6.85	140.0	1
Aurora kinase A CHEMBL4722	IC50	6.85	6.85	142.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.52	5.832	300.0	5
MDA-MB-231 CHEMBL400	IC50	5.52	5.52	3000.0	1
NCI-H460 CHEMBL396	IC50	5.39	5.39	4100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CDK3/Cyclin E	IC50	=	8.7	nM	8.06	Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge...	-
Cyclin-dependent kinase 2/cyclin E1	IC50	=	20.0	nM	7.7	Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge...	-
Aurora kinase A	IC50	=	142.0	nM	6.85	Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expr...	-
Cyclin-dependent kinase 1/cyclin B1	IC50	=	140.0	nM	6.85	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 KG1a cells assessed as inhibition of ce...	-
NON-PROTEIN TARGET	IC50	=	700.0	nM	6.16	Antiproliferative activity against human SW620 cells assessed as inhibition of c...	-
NON-PROTEIN TARGET	IC50	=	1700.0	nM	5.77	Antiproliferative activity against human DU145 cells assessed as inhibition of c...	-
MDA-MB-231	IC50	=	3000.0	nM	5.52	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	-
NCI-H460	IC50	=	4100.0	nM	5.39	Antiproliferative activity against human NCI-H460 cells assessed as inhibition o...	-
NON-PROTEIN TARGET	IC50	=	4400.0	nM	5.36	Antiproliferative activity against human IGROV1 cells assessed as inhibition of ...	-
NON-PROTEIN TARGET	IC50	=	4500.0	nM	5.35	Antiproliferative activity against human MIAPaCa2 cells assessed as inhibition o...	-

Data from ChEMBL 36 via Core Engine