Compound Detail
CHEMBL501208
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Basic Information
| ChEMBL ID | CHEMBL501208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQNWTSVELIVSMY-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
365.4
MW (Da)
5.04
ALogP
2
HBA
1
HBD
49.9
PSA (Ų)
0.55
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 10.7 | 9.1067 | 0.0 | 3 |
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 10.7 | 10.7 | 0.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 0.02 | nM | 10.7 | Inhibition of COX2 | 17714833 |
| Prostaglandin G/H synthase 2 | IC50 | = | 0.02 | nM | 10.7 | Inhibition of COX2 | 17714833 |
| Prostaglandin G/H synthase 2 | IC50 | = | 0.01995 | nM | 10.7 | Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage | - |
| Prostaglandin G/H synthase 2 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of human recombinant COX2 by enzymatic fluorescence assay | 22560838 |
| Prostaglandin G/H synthase 1 | IC50 | = | 6600.0 | nM | 5.18 | Inhibition of ovine COX1 by enzymatic fluorescence assay | 22560838 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22560838 | 10.1016/j.bmc.2012.04.022 | Cyclooxygenase | 6 |
| 17714833 | 10.1016/j.ejmech.2007.06.022 | Prostaglandin G/H synthase 2 | 2 |
| 22560838 | 10.1016/j.bmc.2012.04.022 | Unchecked | 2 |
| 22560838 | 10.1016/j.bmc.2012.04.022 | Prostaglandin G/H synthase 2 | 2 |
| 22560838 | 10.1016/j.bmc.2012.04.022 | Prostaglandin G/H synthase 1 | 1 |
| - | 10.1007/s00044-008-9117-0 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine