Compound Detail

CHEMBL4125942

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CC1CCC(NC(=O)N(Cc2ccccn2)n2cnnc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4125942
Phase	Preclinical
Structure Type	MOL
InChI Key	UYDLFBKWYAQTOA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

314.4

MW (Da)

2.10

ALogP

HBA

HBD

75.9

PSA (Å²)

0.94

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DU-145 CHEMBL613508	IC50	4.7	4.7	20140.0	1
MDA-MB-231 CHEMBL400	IC50	4.48	4.48	33170.0	1
MCF7 CHEMBL387	IC50	4.47	4.47	34020.0	1
B16-F10 CHEMBL612656	IC50	4.4	4.4	39670.0	1
A549 CHEMBL392	IC50	4.36	4.36	43660.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DU-145	IC50	=	20140.0	nM	4.7	Cytotoxicity in human DU145 cells assessed as reduction in cell viability incuba...	29657100
MDA-MB-231	IC50	=	33170.0	nM	4.48	Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability i...	29657100
MCF7	IC50	=	34020.0	nM	4.47	Cytotoxicity in human MCF7 cells assessed as reduction in cell viability incubat...	29657100
B16-F10	IC50	=	39670.0	nM	4.4	Cytotoxicity in mouse B16/F10 cells assessed as reduction in cell viability incu...	29657100
A549	IC50	=	43660.0	nM	4.36	Cytotoxicity in human A549 cells assessed as reduction in cell viability incubat...	29657100

PubMed	DOI	Target Context	# Activities
29657100	10.1016/j.bmcl.2018.03.074	A549	1
29657100	10.1016/j.bmcl.2018.03.074	MCF7	1
29657100	10.1016/j.bmcl.2018.03.074	MDA-MB-231	1
29657100	10.1016/j.bmcl.2018.03.074	DU-145	1
29657100	10.1016/j.bmcl.2018.03.074	B16-F10	1

Data from ChEMBL 36 via Core Engine