Compound Detail
CHEMBL180769
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NNC(=O)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL180769 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMNXIFNMZCZTDR-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
3.71
ALogP
5
HBA
4
HBD
130.2
PSA (Ų)
0.16
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL4358 | IC50 | 7.05 | 6.96 | 89.0 | 2 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 89.0 | nM | 7.05 | Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase me... | 15713402 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 135.0 | nM | 6.87 | Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substr... | 15713402 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 3500.0 | nM | 5.46 | Inhibitory concentration against human 5-lipoxygenase | 15713402 |
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 |
Data from ChEMBL 36 via Core Engine