Compound Detail

CHEMBL3289158

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COC1CS(=O)(=O)c2cc(NC(=O)c3cc(Cl)ccc3O)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3289158
Phase	Preclinical
Structure Type	MOL
InChI Key	FBOJUENLVCQBTH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

367.8

MW (Da)

2.77

ALogP

HBA

HBD

92.7

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.22	5.22	6070.0	1
MDA-MB-231 CHEMBL400	IC50	5.15	5.15	7050.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.08	5.08	8390.0	1
ASPC1 CHEMBL612588	IC50	5.07	5.07	8460.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	6070.0	nM	5.22	Antiproliferative activity against ER-positive human MCF7 cells assessed as inhi...	24904966
MDA-MB-231	IC50	=	7050.0	nM	5.15	Antiproliferative activity against ER-negative and triple-negative human MDA-MB-...	24904966
NON-PROTEIN TARGET	IC50	=	8390.0	nM	5.08	Antiproliferative activity against human PANC1 cells assessed as inhibition of c...	24904966
ASPC1	IC50	=	8460.0	nM	5.07	Antiproliferative activity against human AsPC1 cells assessed as inhibition of c...	24904966

PubMed	DOI	Target Context	# Activities
24904966	10.1016/j.ejmech.2014.05.049	MCF7	1
24904966	10.1016/j.ejmech.2014.05.049	MDA-MB-231	1
24904966	10.1016/j.ejmech.2014.05.049	ASPC1	1
24904966	10.1016/j.ejmech.2014.05.049	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine