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Compound Detail

CHEMBL2216762

DECHLOROETOMOXIR
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O=C(O)[C@@]1(CCCCCCOc2ccccc2)CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2216762
Name DECHLOROETOMOXIR
Phase Preclinical
Structure Type MOL
InChI Key KAJMZHFWECEDGM-OAHLLOKOSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
2.87
ALogP
3
HBA
1
HBD
59.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H20O4
MW 264.32
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.39

Activity Summary

IC50 3 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.75 5.555 1800.0 2
KB
CHEMBL398
 IC50 5.25 5.25 5600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1800.0 nM 5.75 Inhibition of human FAO 21504156
Unchecked IC50 = 4400.0 nM 5.36 Inhibition of rat FAO 21504156
KB IC50 = 5600.0 nM 5.25 Cytotoxicity in human KB cells 21504156

Literature References

PubMed DOI Target Context # Activities
21504156 10.1021/jm100809g Unchecked 2
21504156 10.1021/jm100809g KB 1

Data from ChEMBL 36 via Core Engine