Compound Detail
CHEMBL3113231
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Basic Information
| ChEMBL ID | CHEMBL3113231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXXURXCYKRMJTM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
345.4
MW (Da)
3.70
ALogP
4
HBA
2
HBD
71.1
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 6.15 | 6.15 | 710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 550.0 | nM | 6.26 | Inhibition of COX-2 in human whole blood assessed as PGE2 level in plasma after ... | 24440378 |
| Prostaglandin G/H synthase 1 | IC50 | = | 710.0 | nM | 6.15 | Inhibition of COX-1 in human whole blood assessed as thromboxane B2 level in ser... | 24440378 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24440378 | 10.1016/j.ejmech.2013.12.033 | COX-1/COX-2 | 1 |
| 24440378 | 10.1016/j.ejmech.2013.12.033 | Prostaglandin G/H synthase 2 | 1 |
| 24440378 | 10.1016/j.ejmech.2013.12.033 | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine