Compound Detail

CHEMBL3289155

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O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)c1cc(Cl)ccc1OC1CCNCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3289155
Phase	Preclinical
Structure Type	MOL
InChI Key	CUAKJAGLHBSUNQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.9

MW (Da)

3.48

ALogP

HBA

HBD

84.5

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ASPC1 CHEMBL612588	IC50	5.8	5.8	1600.0	1
MDA-MB-231 CHEMBL400	IC50	5.54	5.54	2850.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.39	5.39	4090.0	1
MCF7 CHEMBL387	IC50	5.38	5.38	4210.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ASPC1	IC50	=	1600.0	nM	5.8	Antiproliferative activity against human AsPC1 cells assessed as inhibition of c...	24904966
MDA-MB-231	IC50	=	2850.0	nM	5.54	Antiproliferative activity against ER-negative and triple-negative human MDA-MB-...	24904966
NON-PROTEIN TARGET	IC50	=	4090.0	nM	5.39	Antiproliferative activity against human PANC1 cells assessed as inhibition of c...	24904966
MCF7	IC50	=	4210.0	nM	5.38	Antiproliferative activity against ER-positive human MCF7 cells assessed as inhi...	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