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Compound Detail

CHEMBL486917

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O=C(O)CN1C(=O)S/C(=C\c2ccc(O)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL486917
Phase Preclinical
Structure Type MOL
InChI Key LDSAGOKBOKCGGG-UITAMQMPSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
1.51
ALogP
5
HBA
2
HBD
94.9
PSA (Ų)
0.81
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 C12H9NO5S
MW 279.27
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.12

Activity Summary

IC50 2 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 6.82 6.82 150.0 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 = 150.0 nM 6.82 Inhibition of ALR2 18492610

Literature References

PubMed DOI Target Context # Activities
18492610 10.1016/j.bmc.2008.04.072 Aldo-keto reductase family 1 member B1 1
34826680 10.1016/j.bmc.2021.116518 Unchecked 1

Data from ChEMBL 36 via Core Engine