Compound Detail
CHEMBL81583
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Basic Information
| ChEMBL ID | CHEMBL81583 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSCXAVUOGXHLMT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
392.4
MW (Da)
3.63
ALogP
5
HBA
5
HBD
118.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAC13 CHEMBL614042 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903 | IC50 | 5.78 | 5.78 | 1670.0 | 1 |
| MAC16 CHEMBL614318 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAC13 | IC50 | = | 330.0 | nM | 6.48 | Inhibitory activity against MAC13 cell lines | 12852938 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 1670.0 | nM | 5.78 | In vitro inhibitory activity of compound on rabbit reticulocyte 15-lipoxygenase | 12852938 |
| MAC16 | IC50 | = | 2600.0 | nM | 5.58 | Inhibitory activity against MAC16 cell lines | 12852938 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12852938 | 10.1016/s0960-894x(03)00528-6 | MAC16 | 4 |
| 12852938 | 10.1016/s0960-894x(03)00528-6 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 2 |
| 12852938 | 10.1016/s0960-894x(03)00528-6 | MAC13 | 1 |
Data from ChEMBL 36 via Core Engine