Compound Detail

CHEMBL3289151

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O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)c1cc(Cl)ccc1OCCN1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3289151
Phase	Preclinical
Structure Type	MOL
InChI Key	VBHZNEVYWYVZOE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

448.9

MW (Da)

3.06

ALogP

HBA

HBD

84.9

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.31	6.31	490.0	1
ASPC1 CHEMBL612588	IC50	5.86	5.86	1370.0	1
MDA-MB-231 CHEMBL400	IC50	5.26	5.26	5430.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.16	5.16	6950.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	490.0	nM	6.31	Antiproliferative activity against ER-positive human MCF7 cells assessed as inhi...	24904966
ASPC1	IC50	=	1370.0	nM	5.86	Antiproliferative activity against human AsPC1 cells assessed as inhibition of c...	24904966
MDA-MB-231	IC50	=	5430.0	nM	5.26	Antiproliferative activity against ER-negative and triple-negative human MDA-MB-...	24904966
NON-PROTEIN TARGET	IC50	=	6950.0	nM	5.16	Antiproliferative activity against human PANC1 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