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Compound Detail

CHEMBL3409367

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O=C(O)Cn1c(=O)c(/C=C/c2ccc(O)cc2)nc2ccc(F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3409367
Phase Preclinical
Structure Type MOL
InChI Key ZUNJDRGKUNXFLT-XVNBXDOJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

340.3
MW (Da)
2.50
ALogP
5
HBA
2
HBD
92.4
PSA (Ų)
0.76
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 C18H13FN2O4
MW 340.31
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL2622
 IC50 6.82 6.82 153.0 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 = 153.0 nM 6.82 Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate prein... 25602762

Literature References

PubMed DOI Target Context # Activities
25602762 10.1021/jm501484b Aldo-keto reductase family 1 member B1 2
25602762 10.1021/jm501484b No relevant target 1
25602762 10.1021/jm501484b Brain 1

Data from ChEMBL 36 via Core Engine