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Compound Detail

CHEMBL1632025

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O=C(O)CN1CN(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1632025
Phase Preclinical
Structure Type MOL
InChI Key AFUSPKQAGMILDE-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
1.65
ALogP
6
HBA
1
HBD
121.1
PSA (Ų)
0.62
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 C16H15N3O6S
MW 377.38
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.38

Activity Summary

IC50 2 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL2622
 IC50 6.66 5.455 219.0 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 = 219.0 nM 6.66 Inhibition of Wistar rat lenses ALR2 by spectrophotometry 21062005
Aldo-keto reductase family 1 member B1 IC50 = 55800.0 nM 4.25 Inhibition of Wistar rat kidney ALR1 by spectrophotometry 21062005

Literature References

PubMed DOI Target Context # Activities
21062005 10.1021/jm100962a Aldo-keto reductase family 1 member B1 2

Data from ChEMBL 36 via Core Engine