Compound Detail

CHEMBL143121

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NCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL143121
Phase	Preclinical
Structure Type	MOL
InChI Key	SUCPVIMFQOVPMJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

285.3

MW (Da)

-0.52

ALogP

HBA

HBD

122.4

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.98

EC50 2 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rattus norvegicus CHEMBL376	EC50	7.89	7.615	13.0	2
HeLa CHEMBL399	IC50	4.98	4.98	10540.0	1
MDA-MB-231 CHEMBL400	IC50	4.9	4.9	12680.0	1
NCI-H460 CHEMBL396	IC50	4.79	4.79	16280.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rattus norvegicus	EC50	=	13.0	nM	7.89	Relaxation of endothelium denucleated strips of rat aorta precontracted with nor...	9046336
Rattus norvegicus	EC50	=	46.0	nM	7.34	Relaxation of endothelium denucleated strips of rat aorta precontracted with nor...	9046336
HeLa	IC50	=	10540.0	nM	4.98	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	36270090
MDA-MB-231	IC50	=	12680.0	nM	4.9	Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ...	36270090
NCI-H460	IC50	=	16280.0	nM	4.79	Antiproliferative activity against human H460 cells assessed as reduction in cel...	36270090

PubMed	DOI	Target Context	# Activities
9046336	10.1021/jm960379t	Rattus norvegicus	2
9046336	10.1021/jm960379t	Molecular identity unknown	2
36270090	10.1016/j.ejmech.2022.114832	MDA-MB-231	2
36270090	10.1016/j.ejmech.2022.114832	NCI-H460	2
36270090	10.1016/j.ejmech.2022.114832	HeLa	2

Data from ChEMBL 36 via Core Engine