Compound Detail

CHEMBL3289153

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CN1CCN(CCOc2ccc(Cl)cc2C(=O)Nc2ccc3c(c2)S(=O)(=O)C=C3)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3289153
Phase	Preclinical
Structure Type	MOL
InChI Key	WFLFBRMDPVVJDE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

462.0

MW (Da)

2.98

ALogP

HBA

HBD

79.0

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ASPC1 CHEMBL612588	IC50	5.97	5.97	1070.0	1
MDA-MB-231 CHEMBL400	IC50	5.54	5.54	2860.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.52	5.52	3010.0	1
MCF7 CHEMBL387	IC50	5.39	5.39	4080.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ASPC1	IC50	=	1070.0	nM	5.97	Antiproliferative activity against human AsPC1 cells assessed as inhibition of c...	24904966
MDA-MB-231	IC50	=	2860.0	nM	5.54	Antiproliferative activity against ER-negative and triple-negative human MDA-MB-...	24904966
NON-PROTEIN TARGET	IC50	=	3010.0	nM	5.52	Antiproliferative activity against human PANC1 cells assessed as inhibition of c...	24904966
MCF7	IC50	=	4080.0	nM	5.39	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