Compound Detail

CHEMBL2326727

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NCCCOc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2326727
Phase	Preclinical
Structure Type	MOL
InChI Key	WTVGWKKMFMLBSP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

384.2

MW (Da)

3.88

ALogP

HBA

HBD

107.5

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	5.58	5.58	2610.0	1
MCF7 CHEMBL387	IC50	5.51	5.51	3110.0	1
PANC-1 CHEMBL614139	IC50	5.51	5.51	3110.0	1
ASPC1 CHEMBL612588	IC50	5.38	5.38	4200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	2610.0	nM	5.58	Cytotoxicity against human ER negative MDA-MB-231 cells after 72 hrs by MTS assa...	23459613
PANC-1	IC50	=	3110.0	nM	5.51	Cytotoxicity against human PANC1 cells after 72 hrs by MTS assay	23459613
MCF7	IC50	=	3110.0	nM	5.51	Cytotoxicity against human ER positive MCF7 cells after 72 hrs by MTS assay	23459613
ASPC1	IC50	=	4200.0	nM	5.38	Cytotoxicity against human AsPC1 cells after 72 hrs by MTS assay	23459613

PubMed	DOI	Target Context	# Activities
30954430	10.1016/j.bmcl.2019.03.032	Enterobacter cloacae	7
30954430	10.1016/j.bmcl.2019.03.032	Klebsiella pneumoniae	6
30954430	10.1016/j.bmcl.2019.03.032	Klebsiella aerogenes	2
23459613	10.1021/ml3003082	PANC-1	1
23459613	10.1021/ml3003082	ASPC1	1
23459613	10.1021/ml3003082	MDA-MB-231	1
23459613	10.1021/ml3003082	MCF7	1
30954430	10.1016/j.bmcl.2019.03.032	Escherichia coli	1

Data from ChEMBL 36 via Core Engine