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Compound Detail

CHEMBL476731

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COc1c(-c2ccc(O)c(O)c2)oc2c(OC)c(O)cc(OC)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL476731
Phase Preclinical
Structure Type MOL
InChI Key NNDAXHWXBOXQEA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

360.3
MW (Da)
2.60
ALogP
8
HBA
3
HBD
118.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H16O8
MW 360.32
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 1.59

Activity Summary

IC50 1 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL2622
 IC50 6.55 6.55 281.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member B1 IC50 = 281.84 nM 6.55 Inhibition of rat lens aldose reductase 18585047

Literature References

PubMed DOI Target Context # Activities
18585047 10.1016/j.bmc.2008.06.004 Aldo-keto reductase family 1 member B1 1

Data from ChEMBL 36 via Core Engine