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Compound Detail

CHEMBL1796755

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

Basic Information

ChEMBL ID CHEMBL1796755
Phase Preclinical
Structure Type MOL
InChI Key YRCQRTCCWALFCN-QDVYDORWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.98
ALogP
4
HBA
1
HBD
74.7
PSA (Ų)
0.64
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 C20H15NO4S
MW 365.41
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.97

Activity Summary

IC50 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL3081
 IC50 6.57 6.57 270.0 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 = 270.0 nM 6.57 Inhibition of bovine lens ALR2 21531055

Literature References

PubMed DOI Target Context # Activities
21531055 10.1016/j.ejmech.2011.03.068 Aldo-keto reductase family 1 member B1 1
21531055 10.1016/j.ejmech.2011.03.068 Brain 1

Data from ChEMBL 36 via Core Engine