Compound Detail
CHEMBL1830338
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CC(C)(C)c1ccc(CN2CCN(C(=O)CCc3cc(-c4ccc(F)cc4)n(-c4ccc(Cl)nn4)n3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL1830338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBKLSSSXSDEAAM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
561.1
MW (Da)
5.70
ALogP
6
HBA
0
HBD
67.2
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 1600.0 | nM | 5.8 | 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 | 6 |
| 21868137 | 10.1016/j.ejmech.2011.08.009 | Prostaglandin G/H synthase 1 | 2 |
| 21868137 | 10.1016/j.ejmech.2011.08.009 | Prostaglandin G/H synthase 2 | 2 |
| 21868137 | 10.1016/j.ejmech.2011.08.009 | Polyunsaturated fatty acid lipoxygenase ALOX12 | 2 |
| 21868137 | 10.1016/j.ejmech.2011.08.009 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 2 |
| 21868137 | 10.1016/j.ejmech.2011.08.009 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine