Compound Detail
CHEMBL90447
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Basic Information
| ChEMBL ID | CHEMBL90447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSMKPFRGAQKKFX-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
356.5
MW (Da)
5.10
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.77
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 8.4 | 8.4 | 4.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 3.981 | nM | 8.4 | Inhibition of human Prostaglandin G/H synthase 2 | 11563921 |
| Prostaglandin G/H synthase 2 | IC50 | = | 4.0 | nM | 8.4 | Inhibitory activity against prostaglandin G/H synthase 2 (COX-2). | 8568815 |
| Prostaglandin G/H synthase 2 | IC50 | = | 4.0 | nM | 8.4 | In vitro inhibitory activity against inducible form of human recombinant Prostag... | - |
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 |
| 8568815 | 10.1021/jm950664x | Cyclooxygenase | 1 |
| - | 10.1016/0960-894X(95)00131-C | Prostaglandin G/H synthase 1 | 1 |
| - | 10.1016/0960-894X(95)00131-C | Prostaglandin G/H synthase 2 | 1 |
| - | 10.1016/0960-894X(95)00131-C | Rattus norvegicus | 1 |
| - | 10.1016/0960-894X(95)00131-C | No relevant target | 1 |
| - | 10.1016/0960-894X(95)00131-C | Cyclooxygenase | 1 |
Data from ChEMBL 36 via Core Engine