Compound Detail

CHEMBL187933

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CC(C)(C)c1cc(CCCO[N+](=O)[O-])cc(C(C)(C)C)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL187933
Phase	Preclinical
Structure Type	MOL
InChI Key	DPMOMVGDPCAECL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

309.4

MW (Da)

4.13

ALogP

HBA

HBD

72.6

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 4.82

IC50 2 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rattus norvegicus CHEMBL376	IC50	5.7	5.7	2000.0	1
Radical scavenging activity CHEMBL613712	IC50	5.7	5.7	2000.0	1
Rattus norvegicus CHEMBL376	EC50	4.82	4.61	15000.0	2
Alpha-1D adrenergic receptor CHEMBL326	EC50	4.4	4.4	40000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rattus norvegicus	IC50	=	2000.0	nM	5.7	Tested for inhibition of ferrous salt/ascorbate induced lipidic peroxidation of ...	15546710
Radical scavenging activity	IC50	=	2000.0	nM	5.7	Antioxidant activity assessed as inhibition of TBARS production in ferrous salt/...	16686532
Rattus norvegicus	EC50	=	15000.0	nM	4.82	Vasodilating activity in rat aorta strip in presence of 1H-[1,2,4]oxadiazolo[4,3...	15546710
Rattus norvegicus	EC50	=	40000.0	nM	4.4	Vasodilating activity in rat aorta strip in absence of 1H-[1,2,4]oxadiazolo[4,3-...	15546710
Alpha-1D adrenergic receptor	EC50	=	40000.0	nM	4.4	Vasodilator activity assessed as ability to relax phenylephrine-induced contract...	16686532

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
16686532	10.1021/jm0510530	Radical scavenging activity	1

Data from ChEMBL 36 via Core Engine