Compound Detail
CHEMBL235251
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COc1ccc(-c2[nH]c(-c3cccs3)nc2CCNS(=O)(=O)N(C)[C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL235251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OERKAHBQXWNXSP-OAQYLSRUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
620.6
MW (Da)
5.70
ALogP
6
HBA
2
HBD
90.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL4358 | IC50 | 7.96 | 7.52 | 11.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid | 17656086 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 83.0 | nM | 7.08 | Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid | 17656086 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17656086 | 10.1016/j.bmcl.2007.07.011 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 2 |
| 17656086 | 10.1016/j.bmcl.2007.07.011 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 17656086 | 10.1016/j.bmcl.2007.07.011 | Polyunsaturated fatty acid lipoxygenase ALOX12 | 1 |
Data from ChEMBL 36 via Core Engine