Compound Detail
CHEMBL16659
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Basic Information
| ChEMBL ID | CHEMBL16659 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYNMGQGXYYHMEX-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
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 5 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Cyclooxygenase CHEMBL2095157 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 350.0 | nM | 6.46 | IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line | 10197960 |
| Cyclooxygenase | IC50 | = | 800.0 | nM | 6.1 | The compound was tested for the inhibition of Prostaglandin G/H synthase in inta... | - |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 2800.0 | nM | 5.55 | The compound was tested for the inhibition of 5-lipoxygenase in intact basophili... | - |
| Prostaglandin G/H synthase 2 | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2) | 10197960 |
| Prostaglandin G/H synthase 1 | IC50 | = | 20000.0 | nM | 4.7 | IC50 value against ovine Prostaglandin G/H synthase 1 | 10197960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10197960 | 10.1021/jm980570y | Prostaglandin G/H synthase 2 | 2 |
| 10197960 | 10.1021/jm980570y | Prostaglandin G/H synthase 1 | 2 |
| - | 10.1016/S0960-894X(01)80773-3 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| - | 10.1016/S0960-894X(01)80773-3 | Cyclooxygenase | 1 |
Data from ChEMBL 36 via Core Engine