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Compound Detail

CHEMBL99229

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CC(=O)ON(c1ccccc1)S(=O)(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99229
Phase Preclinical
Structure Type MOL
InChI Key ZSODTYACKGCZAG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

291.3
MW (Da)
2.36
ALogP
4
HBA
0
HBD
63.7
PSA (Ų)
0.81
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 C14H13NO4S
MW 291.33
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.71

Activity Summary

IC50 1 meas. best 4.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldehyde dehydrogenase 1A1
CHEMBL2931
 IC50 4.44 4.44 36000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldehyde dehydrogenase 1A1 IC50 = 36000.0 nM 4.44 Inhibitory activity against yeast aldehyde dehydrogenase (AIDH) 9667978

Literature References

PubMed DOI Target Context # Activities
9667978 10.1021/jm980200+ Aldehyde dehydrogenase 1A1 1

Data from ChEMBL 36 via Core Engine