Compound Detail
CHEMBL180838
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CCCCNC(=O)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL180838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNVFOALULKVPFX-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
5.63
ALogP
4
HBA
3
HBD
104.2
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL4358 | IC50 | 7.38 | 7.165 | 42.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 42.0 | nM | 7.38 | Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase me... | 15713402 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 112.0 | nM | 6.95 | Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substr... | 15713402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15713402 | 10.1016/j.bmcl.2004.12.081 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 2 |
Data from ChEMBL 36 via Core Engine