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Compound Detail

CHEMBL2260153

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O=C(O)CN1C(=O)S/C(=C/c2ccc(-c3ccccc3)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2260153
Phase Preclinical
Structure Type MOL
InChI Key ZXXVENFPNGUFKS-XNTDXEJSSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
3.47
ALogP
4
HBA
1
HBD
74.7
PSA (Ų)
0.86
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 C18H13NO4S
MW 339.37
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.21

Activity Summary

IC50 2 meas. best 9.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 9.18 7.68 0.7 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 = 0.66 nM 9.18 Inhibition of aldose reductase (unknown origin) -
Aldo-keto reductase family 1 member B1 IC50 = 660.69 nM 6.18 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