Compound Detail
CHEMBL205351
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CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)c(C#N)c2)nc1
Basic Information
| ChEMBL ID | CHEMBL205351 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZBWIMOYHBMUPN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
458.4
MW (Da)
4.49
ALogP
7
HBA
0
HBD
101.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclooxygenase-2 CHEMBL4033 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL4133 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclooxygenase-2 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of COX2 in canine whole blood | 16464588 |
| Prostaglandin G/H synthase 1 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of COX1 in canine whole blood | 16464588 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16464588 | 10.1016/j.bmcl.2006.01.059 | Cyclooxygenase-2 | 1 |
| 16464588 | 10.1016/j.bmcl.2006.01.059 | Prostaglandin G/H synthase 1 | 1 |
| 16464588 | 10.1016/j.bmcl.2006.01.059 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine