Compound Detail

CHEMBL2326738

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O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1OCCN1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2326738
Phase	Preclinical
Structure Type	MOL
InChI Key	CXEIYLWLMNAHNO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.3

MW (Da)

3.86

ALogP

HBA

HBD

93.9

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.01

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.01	5.01	9870.0	1
MDA-MB-231 CHEMBL400	IC50	4.75	4.75	18000.0	1
ASPC1 CHEMBL612588	IC50	4.14	4.14	72200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	9870.0	nM	5.01	Cytotoxicity against human ER positive MCF7 cells after 72 hrs by MTS assay	23459613
MDA-MB-231	IC50	=	18000.0	nM	4.75	Cytotoxicity against human ER negative MDA-MB-231 cells after 72 hrs by MTS assa...	23459613
ASPC1	IC50	=	72200.0	nM	4.14	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