Compound Detail
CHEMBL1830468
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Cc1ccc(-c2cc(CCC(=O)N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)nn2-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL1830468 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBHRIABKWDJCPT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
520.7
MW (Da)
6.42
ALogP
4
HBA
0
HBD
41.4
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of COX1-mediated 12-HHT production in human platelet after 5 mins by ... | 21868137 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 2700.0 | nM | 5.57 | 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