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Compound Detail

CHEMBL130145

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CC(=O)c1cc2n(c1)C1(CC(=O)NC1=O)C(=O)N(Cc1ccc(Br)cc1F)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL130145
Phase Preclinical
Structure Type MOL
InChI Key BALNXAFGIVAPKK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

462.2
MW (Da)
1.52
ALogP
6
HBA
1
HBD
105.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13BrFN3O5
MW 462.23
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.69

Activity Summary

IC50 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL4559
 IC50 6.68 6.68 210.0 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 = 210.0 nM 6.68 In vitro inhibitory activity against aldose reductase in porcine lens. 9767647

Literature References

PubMed DOI Target Context # Activities
9767647 10.1021/jm9802968 Aldo-keto reductase family 1 member B1 1
9767647 10.1021/jm9802968 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine