Compound Detail
CHEMBL420987
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Basic Information
| ChEMBL ID | CHEMBL420987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRYWWQCLGHKRLN-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
3.61
ALogP
3
HBA
0
HBD
51.2
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 8.55 | 8.55 | 2.8 | 2 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 7500.0 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 2.8 | nM | 8.55 | Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressi... | - |
| Prostaglandin G/H synthase 2 | IC50 | = | 2.8 | nM | 8.55 | Inhibition of COX-2 in human whole blood | 30396033 |
| Prostaglandin G/H synthase 1 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of PGE-2 production in arachidonic acid-stimulated CHO cells expressi... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00501-X | Rattus norvegicus | 2 |
| - | 10.1016/S0960-894X(96)00501-X | Prostaglandin G/H synthase 2 | 1 |
| - | 10.1016/S0960-894X(96)00501-X | Prostaglandin G/H synthase 1 | 1 |
| - | 10.1016/S0960-894X(96)00501-X | Cyclooxygenase | 1 |
| 30396033 | 10.1016/j.ejmech.2018.10.054 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine