Compound Detail
CHEMBL122193
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Basic Information
| ChEMBL ID | CHEMBL122193 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIZSVVIRPJXFOI-UHFFFAOYSA-N |
| Parent Compound | CHEMBL16659 |
| Active Moiety | CHEMBL16659 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
322.5
MW (Da)
4.79
ALogP
5
HBA
2
HBD
46.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclooxygenase CHEMBL2094253 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Cyclooxygenase CHEMBL2095157 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclooxygenase | IC50 | = | 800.0 | nM | 6.1 | Inhibition of prostaglandin G/H synthase by measuring the reduction of prostagla... | 8478906 |
| Cyclooxygenase | IC50 | = | 800.0 | nM | 6.1 | Inhibition of CO (unknown origin) | 25553540 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) ... | 8478906 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of 5-LO (unknown origin) | 25553540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8478906 | 10.1021/jm00060a017 | Rattus norvegicus | 3 |
| 8478906 | 10.1021/jm00060a017 | No relevant target | 1 |
| 8478906 | 10.1021/jm00060a017 | ADMET | 1 |
| 8478906 | 10.1021/jm00060a017 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 8478906 | 10.1021/jm00060a017 | Cyclooxygenase | 1 |
| 25553540 | 10.1016/j.ejmech.2014.12.035 | Cyclooxygenase | 1 |
| 25553540 | 10.1016/j.ejmech.2014.12.035 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine