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Compound Detail

CHEMBL10350

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O=C(O)CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccc(F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL10350
Phase Preclinical
Structure Type MOL
InChI Key AUUUWTFZKUNERC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

424.2
MW (Da)
3.47
ALogP
3
HBA
1
HBD
74.7
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 C18H12BrF2NO4
MW 424.20
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.97

Activity Summary

IC50 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 6.64 6.64 226.6 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 = 226.6 nM 6.64 Inhibitory Activity against Human recombinant Aldose Reductase (wild type) 10737739

Literature References

PubMed DOI Target Context # Activities
10737739 10.1021/jm990168z Unchecked 4
8027987 10.1021/jm00039a018 Rattus norvegicus 2
8027987 10.1021/jm00039a018 Aldo-keto reductase family 1 member B1 1
10737739 10.1021/jm990168z Aldo-keto reductase family 1 member B1 1

Data from ChEMBL 36 via Core Engine