Compound Detail
CHEMBL17815
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Basic Information
| ChEMBL ID | CHEMBL17815 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLRQEJPVGOQVSJ-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
344.8
MW (Da)
5.65
ALogP
3
HBA
1
HBD
42.6
PSA (Ų)
0.65
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 7.96 | 7.18 | 11.0 | 2 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Seed linoleate 13S-lipoxygenase-1 CHEMBL4586 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| Arachidonate 12-lipoxygenase CHEMBL2381 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 11.0 | nM | 7.96 | Concentration required for 50 % inhibition of leukotriene B4 production in human... | 2542553 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 36.0 | nM | 7.44 | Concentration required for 50 % inhibition of arachidonic acid oxidation by rat ... | 2542553 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 400.0 | nM | 6.4 | Inhibition of 5-lipoxygenase reaction catalyzed by purified enzyme from porcine ... | 2542553 |
| Seed linoleate 13S-lipoxygenase-1 | IC50 | = | 30000.0 | nM | 4.52 | Inhibitory activity towards soybean lipoxygenase | 2542553 |
| Arachidonate 12-lipoxygenase | IC50 | = | 40000.0 | nM | 4.4 | Inhibitory activity towards porcine 12-lipoxygenase | 2542553 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of partially purified 15-lipoxygenase from human leukocytes | 2542553 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2542553 | 10.1021/jm00126a008 | Rattus norvegicus | 7 |
| 2542553 | 10.1021/jm00126a008 | Polyunsaturated fatty acid 5-lipoxygenase | 3 |
| 2542553 | 10.1021/jm00126a008 | Arachidonate 12-lipoxygenase | 1 |
| 2542553 | 10.1021/jm00126a008 | Seed linoleate 13S-lipoxygenase-1 | 1 |
| 2542553 | 10.1021/jm00126a008 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
Data from ChEMBL 36 via Core Engine