Compound Detail
CHEMBL213326
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Basic Information
| ChEMBL ID | CHEMBL213326 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSLAOCJVMOGUKX-WUKNDPDISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
321.4
MW (Da)
2.77
ALogP
6
HBA
1
HBD
103.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.37 | 5.37 | 4280.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.21 | 4.21 | 61730.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL4102 | IC50 | 4.07 | 4.07 | 84500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 4280.0 | nM | 5.37 | Inhibition of COX2 assessed as LPS-stimulated PGE2 production in human whole blo... | 16814546 |
| Prostaglandin G/H synthase 1 | IC50 | = | 61730.0 | nM | 4.21 | Inhibition of COX1 assessed as TBX2 production in human whole blood | 16814546 |
| Prostaglandin G/H synthase 2 | IC50 | = | 84500.0 | nM | 4.07 | Inhibition of ovine COX2 | 16814546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16814546 | 10.1016/j.bmcl.2006.06.036 | Prostaglandin G/H synthase 2 | 2 |
| 16814546 | 10.1016/j.bmcl.2006.06.036 | Prostaglandin G/H synthase 1 | 2 |
| 16814546 | 10.1016/j.bmcl.2006.06.036 | Prostaglandin G/H synthase (cyclooxygenase) | 1 |
| 16814546 | 10.1016/j.bmcl.2006.06.036 | Cyclooxygenase | 1 |
Data from ChEMBL 36 via Core Engine