Compound Detail

CHEMBL188760

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O=[N+]([O-])OCCCc1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL188760
Phase	Preclinical
Structure Type	MOL
InChI Key	SUAOVYIUYRHEBD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

197.2

MW (Da)

1.53

ALogP

HBA

HBD

72.6

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 6.0

IC50 2 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1D adrenergic receptor CHEMBL326	EC50	6.0	6.0	1000.0	1
Rattus norvegicus CHEMBL376	EC50	6.0	5.21	1000.0	2
Aorta CHEMBL613606	EC50	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rattus norvegicus	EC50	=	1000.0	nM	6.0	Vasodilating activity in rat aorta strip in absence of 1H-[1,2,4]oxadiazolo[4,3-...	15546710
Alpha-1D adrenergic receptor	EC50	=	1000.0	nM	6.0	Vasodilator activity assessed as ability to relax phenylephrine-induced contract...	16686532
Aorta	EC50	=	1000.0	nM	6.0	Vasodilatory activity at endothelium denuded Wistar rat thoracic aorta assessed ...	21688846
Rattus norvegicus	EC50	=	38000.0	nM	4.42	Vasodilating activity in rat aorta strip in presence of 1H-[1,2,4]oxadiazolo[4,3...	15546710

PubMed	DOI	Target Context	# Activities
15546710	10.1016/j.bmcl.2004.10.006	Rattus norvegicus	3
16686532	10.1021/jm0510530	Alpha-1D adrenergic receptor	2
21688846	10.1021/jm2004514	Aorta	2
16686532	10.1021/jm0510530	Radical scavenging activity	1

Data from ChEMBL 36 via Core Engine