Compound Detail

CHEMBL1972790

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CC(=O)Oc1c(OC(C)=O)c(-c2ccc(O)c(O)c2)c(O)c(O)c1-c1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1972790
Phase	Preclinical
Structure Type	MOL
InChI Key	ZJYMCBIUBPWIGC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.4

MW (Da)

3.40

ALogP

HBA

HBD

153.8

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 5.47

EC50 1 meas. best 4.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.47	5.47	3350.0	1
Radical scavenging activity CHEMBL613712	IC50	4.96	4.96	11000.0	1
Liver CHEMBL613580	IC50	4.54	4.54	29000.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	4.51	4.51	31000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	3350.0	nM	5.47	Inhibition of baker's yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucop...	24645629
Radical scavenging activity	IC50	=	11000.0	nM	4.96	Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ...	24645629
Liver	IC50	=	29000.0	nM	4.54	Antioxidant activity in mouse liver assessed as inhibition of Fe2+/ascorbate sys...	24645629
NON-PROTEIN TARGET	EC50	=	31000.0	nM	4.51	Antioxidant activity assessed as potassium ferric cyanide ion reducing power aft...	24645629

PubMed	DOI	Target Context	# Activities
24645629	10.1021/np401026b	NON-PROTEIN TARGET	4
24645629	10.1021/np401026b	Radical scavenging activity	1
24645629	10.1021/np401026b	Liver	1
24645629	10.1021/np401026b	Unchecked	1

Data from ChEMBL 36 via Core Engine