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Compound Detail

CHEMBL59766

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COc1ccc2c(ccc(=O)n2C(C)C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL59766
Phase Preclinical
Structure Type MOL
InChI Key AFCUBLMYLLXMRI-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

247.2
MW (Da)
1.66
ALogP
4
HBA
1
HBD
68.5
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13NO4
MW 247.25
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.59

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
3093680 10.1021/jm00160a038 Aldo-keto reductase family 1 member B1 1

Data from ChEMBL 36 via Core Engine