Compound Detail
CHEMBL88649
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Basic Information
| ChEMBL ID | CHEMBL88649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFTYUKJRCTXQSJ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
409.4
MW (Da)
4.72
ALogP
3
HBA
1
HBD
69.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.89 | 6.89 | 128.8 | 2 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 128.82 | nM | 6.89 | Inhibition of human Prostaglandin G/H synthase 2 | 11563921 |
| Prostaglandin G/H synthase 2 | IC50 | = | 130.0 | nM | 6.89 | Inhibitory activity against prostaglandin G/H synthase 2 (COX-2). | 8568815 |
| Prostaglandin G/H synthase 1 | IC50 | = | 1800.0 | nM | 5.75 | Inhibitory activity against prostaglandin G/H synthase 1 (COX-1). | 8568815 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11563921 | 10.1021/jm0101343 | Prostaglandin G/H synthase 2 | 1 |
| 8568815 | 10.1021/jm950664x | Prostaglandin G/H synthase 2 | 1 |
| 8568815 | 10.1021/jm950664x | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine