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Compound Detail

CHEMBL303074

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CCCCOc1ccc(CCC(C)N(O)C(C)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL303074
Phase Preclinical
Structure Type MOL
InChI Key HVBZUKBIXCRUAU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

279.4
MW (Da)
3.42
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H25NO3
MW 279.38
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.21

Activity Summary

IC50 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 6.44 6.44 360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 360.0 nM 6.44 In vitro inhibition of 5-lipoxygenase from RBL-1 cells 3172130

Literature References

PubMed DOI Target Context # Activities
3172130 10.1021/jm00118a016 Unchecked 2
3172130 10.1021/jm00118a016 Polyunsaturated fatty acid 5-lipoxygenase 1

Data from ChEMBL 36 via Core Engine