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Compound Detail

CHEMBL299785

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CCOC(=O)ON(C(=O)OCC)S(=O)(=O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL299785
Phase Preclinical
Structure Type MOL
InChI Key OTHFWSFZVTTZEZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

351.8
MW (Da)
2.58
ALogP
7
HBA
0
HBD
99.2
PSA (Ų)
0.61
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 C12H14ClNO7S
MW 351.76
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.10

Activity Summary

IC50 1 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldehyde dehydrogenase 1A1
CHEMBL2931
 IC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldehyde dehydrogenase 1A1 IC50 = 24000.0 nM 4.62 In vitro inhibition against yeast Alcohol dehydrogenase 7783119

Literature References

PubMed DOI Target Context # Activities
7783119 10.1021/jm00011a006 Aldehyde dehydrogenase 1A1 1
7783119 10.1021/jm00011a006 Aldehyde dehydrogenase, mitochondrial 1

Data from ChEMBL 36 via Core Engine