Compound Detail

CHEMBL3717619

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O=C(Nc1nc2ccc3[nH]ncc3c2s1)C1(Nc2ccc(Cl)cc2)CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3717619
Phase	Preclinical
Structure Type	MOL
InChI Key	NDXNILZHRORWQJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

411.9

MW (Da)

5.19

ALogP

HBA

HBD

82.7

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	6.81	6.81	154.0	1
CDK3/Cyclin E CHEMBL3038471	IC50	6.66	6.66	217.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.16	5.66	700.0	3
MDA-MB-231 CHEMBL400	IC50	5.41	5.41	3900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 2/cyclin E1	IC50	=	154.0	nM	6.81	Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge...	-
CDK3/Cyclin E	IC50	=	217.0	nM	6.66	Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge...	-
NON-PROTEIN TARGET	IC50	=	700.0	nM	6.16	Antiproliferative activity against human SW620 cells assessed as inhibition of c...	-
NON-PROTEIN TARGET	IC50	=	3200.0	nM	5.5	Antiproliferative activity against human DU145 cells assessed as inhibition of c...	-
MDA-MB-231	IC50	=	3900.0	nM	5.41	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	-
NON-PROTEIN TARGET	IC50	=	4800.0	nM	5.32	Antiproliferative activity against human IGROV1 cells assessed as inhibition of ...	-

Data from ChEMBL 36 via Core Engine