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Compound Detail

CHEMBL357141

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CC(C)(C)c1cc(/C=C/c2cc(CC(=O)O)on2)cc(C(C)(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL357141
Phase Preclinical
Structure Type MOL
InChI Key XZXFQRKXJWLSBZ-BQYQJAHWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
4.77
ALogP
4
HBA
2
HBD
83.6
PSA (Ų)
0.82
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 C21H27NO4
MW 357.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.05

Activity Summary

IC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 17000.0 nM 4.77 Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells 1847426

Literature References

PubMed DOI Target Context # Activities
1847426 10.1021/jm00106a006 Cyclooxygenase 1
1847426 10.1021/jm00106a006 Polyunsaturated fatty acid 5-lipoxygenase 1

Data from ChEMBL 36 via Core Engine