Compound Detail
CHEMBL179335
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Basic Information
| ChEMBL ID | CHEMBL179335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAGWGZLQLARBPK-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
6.83
ALogP
3
HBA
2
HBD
75.1
PSA (Ų)
0.21
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.22
Ki 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL4358 | IC50 | 8.22 | 7.86 | 6.0 | 3 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903 | Ki | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 6.0 | nM | 8.22 | Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase me... | 15713402 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 21.0 | nM | 7.68 | Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substr... | 15713402 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of rabbit reticulocyte 12/15-lipoxygenase | 24684213 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | Ki | = | 21.0 | nM | 7.68 | Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 1... | 26331552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15713402 | 10.1016/j.bmcl.2004.12.081 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 2 |
| 15713402 | 10.1016/j.bmcl.2004.12.081 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 15713402 | 10.1016/j.bmcl.2004.12.081 | Polyunsaturated fatty acid lipoxygenase ALOX12 | 1 |
| 24684213 | 10.1021/jm401915r | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
| 26331552 | 10.1021/acs.jmedchem.5b01121 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
Data from ChEMBL 36 via Core Engine