Compound Detail
CHEMBL192789
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CCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C(F)(F)F)cc2)c1C
Basic Information
| ChEMBL ID | CHEMBL192789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKJFNNNFBXEDAX-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
4.98
ALogP
5
HBA
0
HBD
65.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 7.22 | 7.22 | 60.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 60.0 | nM | 7.22 | In vitro inhibitory activity against Prostaglandin G/H synthase 2 in murine J774... | 15857149 |
| Prostaglandin G/H synthase 2 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of mouse COX2 in LPS-stimulated mouse J774 cells assessed as PGE2 pro... | 18598017 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15857149 | 10.1021/jm049121q | Prostaglandin G/H synthase 2 | 3 |
| 15857149 | 10.1021/jm049121q | Prostaglandin G/H synthase 1 | 1 |
| 15857149 | 10.1021/jm049121q | Prostaglandin G/H synthase (cyclooxygenase) | 1 |
| 18598017 | 10.1021/jm800084s | Prostaglandin G/H synthase 1 | 1 |
| 18598017 | 10.1021/jm800084s | Prostaglandin G/H synthase 2 | 1 |
| 18598017 | 10.1021/jm800084s | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine