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Compound Detail

CHEMBL507644

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COc1c(O)c(OC)c2c(=O)cc(-c3ccc(O)cc3)oc2c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL507644
Phase Preclinical
Structure Type MOL
InChI Key UWQDPASNWYRYIL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

344.3
MW (Da)
2.90
ALogP
7
HBA
2
HBD
98.4
PSA (Ų)
0.75
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 C18H16O7
MW 344.32
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 1.35

Activity Summary

IC50 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL2622
 IC50 6.6 6.6 251.2 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 = 251.19 nM 6.6 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