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Compound Detail

CHEMBL233782

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COc1cc(/C=C2\SC(=O)N(CC(=O)O)C2=O)ccc1OCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL233782
Phase Preclinical
Structure Type MOL
InChI Key GTURPOSIMKMRJF-WZUFQYTHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

367.3
MW (Da)
1.28
ALogP
7
HBA
2
HBD
130.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13NO8S
MW 367.34
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL3081
 IC50 6.58 6.58 260.0 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 = 260.0 nM 6.58 Inhibition of bovine aldose reductase 17512196

Literature References

PubMed DOI Target Context # Activities
17512196 10.1016/j.bmcl.2007.04.109 Aldo-keto reductase family 1 member B1 1

Data from ChEMBL 36 via Core Engine