Compound Detail
CHEMBL85776
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Basic Information
| ChEMBL ID | CHEMBL85776 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPQXHUPMOXYPRK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
249.3
MW (Da)
3.47
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase (cyclooxygenase) CHEMBL2111349 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase (cyclooxygenase) | IC50 | = | 110.0 | nM | 6.96 | Inhibition of PGE-2 production in 3T3 (murine fibroblast) cell culture. | 8568814 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 480.0 | nM | 6.32 | Inhibition of 5-lipoxygenase by measuring 5-HETE levels in RBL-1 cell-free super... | 8568814 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 6000.0 | nM | 5.22 | The compound was tested for inhibitory activity against 5-Lipoxygenase in human ... | 1635053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8568814 | 10.1021/jm950563z | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 8568814 | 10.1021/jm950563z | Prostaglandin G/H synthase (cyclooxygenase) | 1 |
| 8568814 | 10.1021/jm950563z | Mus musculus | 1 |
| 1635053 | 10.1021/jm00092a001 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine