Compound Detail

CHEMBL4128242

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COc1ccc(CN(C(=O)Nc2ccc(F)c(Cl)c2)n2cnnc2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4128242
Phase	Preclinical
Structure Type	MOL
InChI Key	YHDHYFHGIZZLPS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

405.8

MW (Da)

3.46

ALogP

HBA

HBD

81.5

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	4.68	4.68	21020.0	1
B16-F10 CHEMBL612656	IC50	4.68	4.68	20670.0	1
DU-145 CHEMBL613508	IC50	4.63	4.63	23320.0	1
MDA-MB-231 CHEMBL400	IC50	4.55	4.55	27910.0	1
MCF7 CHEMBL387	IC50	4.52	4.52	30070.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	21020.0	nM	4.68	Cytotoxicity in human A549 cells assessed as reduction in cell viability incubat...	29657100
B16-F10	IC50	=	20670.0	nM	4.68	Cytotoxicity in mouse B16/F10 cells assessed as reduction in cell viability incu...	29657100
DU-145	IC50	=	23320.0	nM	4.63	Cytotoxicity in human DU145 cells assessed as reduction in cell viability incuba...	29657100
MDA-MB-231	IC50	=	27910.0	nM	4.55	Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability i...	29657100
MCF7	IC50	=	30070.0	nM	4.52	Cytotoxicity in human MCF7 cells assessed as reduction in cell viability incubat...	29657100

PubMed	DOI	Target Context	# Activities
29657100	10.1016/j.bmcl.2018.03.074	MCF7	1
29657100	10.1016/j.bmcl.2018.03.074	A549	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