Compound Detail

CHEMBL3289154

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O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)c1cc(Cl)ccc1OCCN1CCNCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3289154
Phase	Preclinical
Structure Type	MOL
InChI Key	GVYBVYXNDJXMPL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

447.9

MW (Da)

2.63

ALogP

HBA

HBD

87.7

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.99

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ASPC1 CHEMBL612588	IC50	5.99	5.99	1020.0	1
MCF7 CHEMBL387	IC50	5.59	5.59	2560.0	1
MDA-MB-231 CHEMBL400	IC50	5.48	5.48	3290.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.43	5.43	3690.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ASPC1	IC50	=	1020.0	nM	5.99	Antiproliferative activity against human AsPC1 cells assessed as inhibition of c...	24904966
MCF7	IC50	=	2560.0	nM	5.59	Antiproliferative activity against ER-positive human MCF7 cells assessed as inhi...	24904966
MDA-MB-231	IC50	=	3290.0	nM	5.48	Antiproliferative activity against ER-negative and triple-negative human MDA-MB-...	24904966
NON-PROTEIN TARGET	IC50	=	3690.0	nM	5.43	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