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Compound Detail

CHEMBL1645383

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COc1cccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1645383
Phase Preclinical
Structure Type MOL
InChI Key MYISOQXSDQHERI-POHAHGRESA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

293.3
MW (Da)
1.82
ALogP
5
HBA
1
HBD
83.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H11NO5S
MW 293.30
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.49

Activity Summary

IC50 2 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 6.32 6.32 480.0 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 = 480.0 nM 6.32 Inhibition of aldose reductase 21129963

Literature References

PubMed DOI Target Context # Activities
21129963 10.1016/j.bmcl.2010.11.041 Aldo-keto reductase family 1 member B1 1
34826680 10.1016/j.bmc.2021.116518 Unchecked 1

Data from ChEMBL 36 via Core Engine