Compound Detail
CHEMBL76084
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Basic Information
| ChEMBL ID | CHEMBL76084 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQOGEFXKUUCLAX-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
275.7
MW (Da)
4.02
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 7.46 | 7.46 | 35.0 | 2 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.12 | 7.12 | 76.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human COX2 for 17 mins pre-incubated before addition of [1-14C]ara... | 17434872 |
| Prostaglandin G/H synthase 2 | IC50 | = | 35.0 | nM | 7.46 | Inhibition of mouse COX2 for 17 mins pre-incubated before addition of [1-14C]ara... | 17434872 |
| Prostaglandin G/H synthase 2 | IC50 | = | 35.0 | nM | 7.46 | Inhibition of mouse COX2 for 20 mins pre-incubated before addition of [1-14C]ara... | 17434872 |
| Prostaglandin G/H synthase 1 | IC50 | = | 58.0 | nM | 7.24 | Inhibition of ovine COX1 for 17 mins pre-incubated before addition of [1-14C]ara... | 17434872 |
| Unchecked | IC50 | = | 76.0 | nM | 7.12 | Inhibition of mouse COX2 V349I mutant 20 mins preincubated before addition of [1... | 17434872 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17434872 | 10.1074/jbc.m609883200 | Prostaglandin G/H synthase 2 | 6 |
| 17434872 | 10.1074/jbc.m609883200 | Unchecked | 4 |
| 2118185 | 10.1021/jm00171a008 | No relevant target | 2 |
| 17434872 | 10.1074/jbc.m609883200 | Prostaglandin G/H synthase 1 | 2 |
| 2118185 | 10.1021/jm00171a008 | Cyclooxygenase | 1 |
| 2118185 | 10.1021/jm00171a008 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine