Compound Detail
CHEMBL3113227
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Basic Information
| ChEMBL ID | CHEMBL3113227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPUKGRYHGPSOGX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
393.5
MW (Da)
2.62
ALogP
6
HBA
1
HBD
96.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.71 | 4.71 | 19620.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.25 | 4.25 | 56760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 19620.0 | nM | 4.71 | Inhibition of COX-1 in human whole blood assessed as thromboxane B2 level in ser... | 24440378 |
| Prostaglandin G/H synthase 2 | IC50 | = | 56760.0 | nM | 4.25 | 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