Compound Detail

CHEMBL188200

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Cc1c(C)c2c(c(C)c1O)CCC(C)(COCCCO[N+](=O)[O-])O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL188200
Phase	Preclinical
Structure Type	MOL
InChI Key	LOHAEPVVOCUEHQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

339.4

MW (Da)

3.02

ALogP

HBA

HBD

91.1

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 5.92

IC50 2 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rattus norvegicus CHEMBL376	IC50	6.82	6.82	150.0	1
Radical scavenging activity CHEMBL613712	IC50	6.82	6.82	150.0	1
Alpha-1D adrenergic receptor CHEMBL326	EC50	5.92	5.46	1200.0	2
Rattus norvegicus CHEMBL376	EC50	5.92	5.92	1200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rattus norvegicus	IC50	=	150.0	nM	6.82	Tested for inhibition of ferrous salt/ascorbate induced lipidic peroxidation of ...	15546710
Radical scavenging activity	IC50	=	150.0	nM	6.82	Antioxidant activity assessed as inhibition of TBARS production in ferrous salt/...	16686532
Rattus norvegicus	EC50	=	1200.0	nM	5.92	Vasodilating activity in rat aorta strip in absence of 1H-[1,2,4]oxadiazolo[4,3-...	15546710
Alpha-1D adrenergic receptor	EC50	=	1200.0	nM	5.92	Vasodilator activity assessed as ability to relax phenylephrine-induced contract...	16686532
Alpha-1D adrenergic receptor	EC50	=	10000.0	nM	5.0	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	2
16686532	10.1021/jm0510530	Alpha-1D adrenergic receptor	2
16686532	10.1021/jm0510530	Radical scavenging activity	1

Data from ChEMBL 36 via Core Engine