Compound Detail

CHEMBL593336

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O=C(c1ccc(O)c(O)c1)c1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL593336
Phase	Preclinical
Structure Type	MOL
InChI Key	OZHPAVMDULVUQR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.4

MW (Da)

2.92

ALogP

HBA

HBD

168.7

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.18	5.322	660.0	5
No relevant target CHEMBL2362975	IC50	5.44	5.44	3620.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	660.0	nM	6.18	Antioxidant activity assessed as peroxynitrite scavenging activity in absence of...	19781949
NON-PROTEIN TARGET	IC50	=	1970.0	nM	5.71	Antioxidant activity assessed as peroxynitrite scavenging activity in presence o...	19781949
NON-PROTEIN TARGET	IC50	=	2290.0	nM	5.64	Antioxidant activity assessed as hypochlorous acid scavenging activity by fluore...	19781949
No relevant target	IC50	=	3620.0	nM	5.44	Antioxidant activity assessed as nitric oxide scavenging activity by fluorescent...	19781949
NON-PROTEIN TARGET	IC50	=	19500.0	nM	4.71	Antioxidant activity assessed as superoxide radical scavenging activity by NBT d...	19781949
NON-PROTEIN TARGET	IC50	=	43000.0	nM	4.37	Antioxidant activity assessed as singlet oxygen scavenging activity by fluoresce...	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