Compound Detail

CHEMBL596552

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CCCCCCc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL596552
Phase	Preclinical
Structure Type	MOL
InChI Key	OVIAPIYJHWCWDG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

370.4

MW (Da)

4.41

ALogP

HBA

HBD

111.1

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.83

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.83	5.122	1480.0	5
No relevant target CHEMBL2362975	IC50	5.48	5.48	3290.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	1480.0	nM	5.83	Antioxidant activity assessed as peroxynitrite scavenging activity in absence of...	19781949
NON-PROTEIN TARGET	IC50	=	1800.0	nM	5.75	Antioxidant activity assessed as peroxynitrite scavenging activity in presence o...	19781949
NON-PROTEIN TARGET	IC50	=	2490.0	nM	5.6	Antioxidant activity assessed as hypochlorous acid scavenging activity by fluore...	19781949
No relevant target	IC50	=	3290.0	nM	5.48	Antioxidant activity assessed as nitric oxide scavenging activity by fluorescent...	19781949
NON-PROTEIN TARGET	IC50	=	58600.0	nM	4.23	Antioxidant activity assessed as singlet oxygen scavenging activity by fluoresce...	19781949
NON-PROTEIN TARGET	IC50	=	62800.0	nM	4.2	Antioxidant activity assessed as superoxide radical scavenging activity by NBT d...	19781949

PubMed	DOI	Target Context	# Activities
19781949	10.1016/j.bmc.2009.08.056	NON-PROTEIN TARGET	7
19781949	10.1016/j.bmc.2009.08.056	No relevant target	1
19781949	10.1016/j.bmc.2009.08.056	Unchecked	1

Data from ChEMBL 36 via Core Engine