Compound Detail

CHEMBL4202829

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COc1ccc2nc3cc(Cl)ccc3c(NCCCN3C(=O)CSC3c3ccco3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4202829
Phase	Preclinical
Structure Type	MOL
InChI Key	XYXNFGORFILAEA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

468.0

MW (Da)

5.72

ALogP

HBA

HBD

67.6

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	5.71	5.71	1970.0	1
MCF7 CHEMBL387	IC50	5.32	5.32	4780.0	1
MDA-MB-468 CHEMBL614335	IC50	5.25	5.25	5580.0	1
184B5 CHEMBL4296396	IC50	4.87	4.87	13440.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	1970.0	nM	5.71	Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ...	28586716
MCF7	IC50	=	4780.0	nM	5.32	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 48 hrs...	28586716
MDA-MB-468	IC50	=	5580.0	nM	5.25	Cytotoxicity against human MDA-MB-468 cells assessed as growth inhibition after ...	28586716
184B5	IC50	=	13440.0	nM	4.87	Cytotoxicity against human 184B5 cells assessed as growth inhibition after 48 hr...	28586716

PubMed	DOI	Target Context	# Activities
28586716	10.1016/j.ejmech.2017.05.052	MDA-MB-231	1
28586716	10.1016/j.ejmech.2017.05.052	MDA-MB-468	1
28586716	10.1016/j.ejmech.2017.05.052	MCF7	1
28586716	10.1016/j.ejmech.2017.05.052	184B5	1

Data from ChEMBL 36 via Core Engine