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Compound Detail

CHEMBL3238006

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CC(=O)Oc1c(OC(C)=O)c(-c2ccc(O)cc2)c(OC(C)=O)c(OC(C)=O)c1-c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3238006
Phase Preclinical
Structure Type MOL
InChI Key UMJFGLNAUQKBET-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

494.4
MW (Da)
4.13
ALogP
10
HBA
2
HBD
145.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H22O10
MW 494.45
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.44

Activity Summary

IC50 2 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver
CHEMBL613580
 IC50 4.52 4.52 30000.0 1
Unchecked
CHEMBL612545
 IC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver IC50 = 30000.0 nM 4.52 Antioxidant activity in mouse liver assessed as inhibition of Fe2+/ascorbate sys... 24645629
Unchecked IC50 = 35000.0 nM 4.46 Inhibition of baker's yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucop... 24645629

Literature References

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