Compound Detail
CHEMBL3113226
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Basic Information
| ChEMBL ID | CHEMBL3113226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYUZXCHRMKPZQM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
342.3
MW (Da)
2.96
ALogP
5
HBA
2
HBD
94.9
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 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.18 | 5.18 | 6650.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.44 | 4.44 | 36230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 6650.0 | nM | 5.18 | Inhibition of COX-1 in human whole blood assessed as thromboxane B2 level in ser... | 24440378 |
| Prostaglandin G/H synthase 2 | IC50 | = | 36230.0 | nM | 4.44 | Inhibition of COX-2 in human whole blood assessed as PGE2 level in plasma after ... | 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