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Compound Detail

CHEMBL2260159

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

Basic Information

ChEMBL ID CHEMBL2260159
Phase Preclinical
Structure Type MOL
InChI Key ZIPYNFLCSAMPBV-ZSZCRNLOSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

305.3
MW (Da)
2.07
ALogP
5
HBA
2
HBD
94.9
PSA (Ų)
0.83
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 C14H11NO5S
MW 305.31
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.58

Activity Summary

IC50 2 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 8.92 7.42 1.2 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 = 1.19 nM 8.92 Inhibition of aldose reductase (unknown origin) -
Aldo-keto reductase family 1 member B1 IC50 = 1191.24 nM 5.92 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