Compound Detail
CHEMBL1796845
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COc1cccc(-c2[nH]nc(-c3cccs3)c2CCNS(=O)(=O)N(C)[C@@H]2CCN(Cc3ccccc3)C2)c1
Basic Information
| ChEMBL ID | CHEMBL1796845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSVBEKARULHSMY-HSZRJFAPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
551.7
MW (Da)
4.40
ALogP
6
HBA
2
HBD
90.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL4358 | IC50 | 8.82 | 8.595 | 1.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 1.5 | nM | 8.82 | Inhibition of rabbit 15-LO using linoleic acid by standard colorimetric assay | 21696952 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 4.3 | nM | 8.37 | Inhibition of rabbit 15-LO using arachidonic acid by standard colorimetric assay | 21696952 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21696952 | 10.1016/j.bmcl.2011.05.107 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 3 |
| 21696952 | 10.1016/j.bmcl.2011.05.107 | No relevant target | 1 |
| 21696952 | 10.1016/j.bmcl.2011.05.107 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine