Compound Detail
CHEMBL1830474
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COc1ccc(-n2nc(CCC(=O)N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)cc2-c2ccc(C)cc2)nn1
Basic Information
| ChEMBL ID | CHEMBL1830474 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JORUVPQQMNYSPK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
5.22
ALogP
7
HBA
0
HBD
76.4
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of 5-Lipoxygenase in arachidonic acid-stimulated human neutrophils af... | 21868137 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21868137 | 10.1016/j.ejmech.2011.08.009 | Polyunsaturated fatty acid 5-lipoxygenase | 3 |
Data from ChEMBL 36 via Core Engine