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Compound Detail

CHEMBL2260152

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COC(=O)CN1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2260152
Phase Preclinical
Structure Type MOL
InChI Key OQODMGVZUIJSIJ-LFIBNONCSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
3.69
ALogP
6
HBA
0
HBD
72.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15NO5S
MW 369.40
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.42

Activity Summary

IC50 2 meas. best 9.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 9.59 8.085 0.3 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 = 0.26 nM 9.59 Inhibition of aldose reductase (unknown origin) -
Aldo-keto reductase family 1 member B1 IC50 = 260.02 nM 6.58 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