Compound Detail

CHEMBL557305

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COc1ccc(CC(=O)c2c(O)cc(O)cc2O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL557305
Phase	Preclinical
Structure Type	MOL
InChI Key	KYODHQXYXKDRTF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

274.3

MW (Da)

2.24

ALogP

HBA

HBD

87.0

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 8 meas. best 5.67

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.67	4.7933	2120.0	3
Radical scavenging activity CHEMBL613712	IC50	4.96	4.96	10840.0	1
Tyrosinase CHEMBL3318	IC50	4.15	4.15	71050.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	2120.0	nM	5.67	Antioxidant activity assessed as inhibition of FeCl2-induced lipid peroxidation ...	19481947
Radical scavenging activity	IC50	=	10840.0	nM	4.96	Antioxidant activity assessed as DPPH radical scavenging activity incubated at 4...	19481947
NON-PROTEIN TARGET	IC50	=	31610.0	nM	4.5	Antioxidant activity assessed as superoxide anion radical scavenging activity by...	19481947
NON-PROTEIN TARGET	IC50	=	61610.0	nM	4.21	Antioxidant activity assessed as ABTS radical scavenging activity	19481947
Tyrosinase	IC50	=	71050.0	nM	4.15	Inhibition of mushroom tyrosinase activity after 30 mins by spectrophotometry	19481947

PubMed	DOI	Target Context	# Activities
19481947	10.1016/j.bmc.2009.05.019	NON-PROTEIN TARGET	5
19481947	10.1016/j.bmc.2009.05.019	Tyrosinase	3
19481947	10.1016/j.bmc.2009.05.019	Radical scavenging activity	1

Data from ChEMBL 36 via Core Engine