Compound Detail

CHEMBL96817

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O=C(O)COc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL96817
Phase	Preclinical
Structure Type	MOL
InChI Key	HYBWERCTQJOGFB-FPYGCLRLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

351.2

MW (Da)

4.35

ALogP

HBA

HBD

63.6

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF-10A CHEMBL614321	IC50	4.92	4.92	12000.0	1
MDA-MB-435 CHEMBL614697	IC50	4.89	4.89	13000.0	1
MCF7 CHEMBL387	IC50	4.82	4.82	15000.0	1
MDA-MB-231 CHEMBL400	IC50	4.75	4.75	18000.0	1
MCF-12A CHEMBL614322	IC50	4.55	4.55	28000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF-10A	IC50	=	12000.0	nM	4.92	Inhibitory activity against MCF-10A human breast cell line	12825923
MDA-MB-435	IC50	=	13000.0	nM	4.89	Inhibitory activity against MDA-MB-435 human breast cell line	12825923
MCF7	IC50	=	15000.0	nM	4.82	Inhibitory activity against Wt-MCF7 human breast cell line	12825923
MDA-MB-231	IC50	=	18000.0	nM	4.75	Inhibitory activity against MDA-MB-231 human breast cell line	12825923
MCF-12A	IC50	=	28000.0	nM	4.55	Inhibitory activity against MCF-12A human breast cell line	12825923

PubMed	DOI	Target Context	# Activities
12825923	10.1021/jm030213+	MDA-MB-435	1
12825923	10.1021/jm030213+	MDA-MB-231	1
12825923	10.1021/jm030213+	MCF7	1
12825923	10.1021/jm030213+	MCF-10A	1
12825923	10.1021/jm030213+	MCF-12A	1

Data from ChEMBL 36 via Core Engine