Compound Detail

CHEMBL3289156

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NCCCOc1ccc(Cl)cc1C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3289156
Phase	Preclinical
Structure Type	MOL
InChI Key	AUTAJMGNRLHARZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.9

MW (Da)

3.08

ALogP

HBA

HBD

98.5

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ASPC1 CHEMBL612588	IC50	7.4	7.4	40.0	1
MCF7 CHEMBL387	IC50	5.75	5.75	1760.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.73	5.73	1880.0	1
MDA-MB-231 CHEMBL400	IC50	5.71	5.71	1970.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ASPC1	IC50	=	40.0	nM	7.4	Antiproliferative activity against human AsPC1 cells assessed as inhibition of c...	24904966
MCF7	IC50	=	1760.0	nM	5.75	Antiproliferative activity against ER-positive human MCF7 cells assessed as inhi...	24904966
NON-PROTEIN TARGET	IC50	=	1880.0	nM	5.73	Antiproliferative activity against human PANC1 cells assessed as inhibition of c...	24904966
MDA-MB-231	IC50	=	1970.0	nM	5.71	Antiproliferative activity against ER-negative and triple-negative human MDA-MB-...	24904966

PubMed	DOI	Target Context	# Activities
24904966	10.1016/j.ejmech.2014.05.049	MDA-MB-231	8
24904966	10.1016/j.ejmech.2014.05.049	MCF7	1
24904966	10.1016/j.ejmech.2014.05.049	ASPC1	1
24904966	10.1016/j.ejmech.2014.05.049	NON-PROTEIN TARGET	1
24904966	10.1016/j.ejmech.2014.05.049	Signal transducer and activator of transcription 3	1
24904966	10.1016/j.ejmech.2014.05.049	Mus musculus	1

Data from ChEMBL 36 via Core Engine