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Compound Detail

CHEMBL2260163

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O=C(O)CN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2260163
Phase Preclinical
Structure Type MOL
InChI Key GGSDCOASHFUHDF-WEVVVXLNSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
1.72
ALogP
6
HBA
1
HBD
117.8
PSA (Ų)
0.51
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 C12H8N2O6S
MW 308.27
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.76

Activity Summary

IC50 2 meas. best 9.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 9.09 7.59 0.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member B1 IC50 = 0.82 nM 9.09 Inhibition of aldose reductase (unknown origin) -
Aldo-keto reductase family 1 member B1 IC50 = 820.35 nM 6.09 Inhibition of aldose reductase (unknown origin) -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-007-9061-4 Aldo-keto reductase family 1 member B1 2

Data from ChEMBL 36 via Core Engine