Compound Detail
CHEMBL1796850
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CCN([C@@H]1CCN(C(C)(C)c2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1cnccn1
Basic Information
| ChEMBL ID | CHEMBL1796850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDVXMFKOIPDSMU-JOCHJYFZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
565.8
MW (Da)
4.30
ALogP
7
HBA
2
HBD
107.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL4358 | IC50 | 8.57 | 8.48 | 2.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 2.7 | nM | 8.57 | Inhibition of rabbit 15-LO using linoleic acid by standard colorimetric assay | 21696952 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 4.1 | nM | 8.39 | 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 |
| 21696952 | 10.1016/j.bmcl.2011.05.107 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 21696952 | 10.1016/j.bmcl.2011.05.107 | Polyunsaturated fatty acid lipoxygenase ALOX12 | 1 |
Data from ChEMBL 36 via Core Engine