Compound Detail
CHEMBL204859
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Basic Information
| ChEMBL ID | CHEMBL204859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJHDAPALFSFAQY-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
400.4
MW (Da)
2.74
ALogP
7
HBA
0
HBD
97.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclooxygenase-2 CHEMBL4033 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.1 | 6.035 | 80.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclooxygenase-2 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of COX2 by canine whole blood assay | 16380252 |
| Unchecked | IC50 | = | 80.0 | nM | 7.1 | Inhibition of COX2 in canine whole blood | 17126015 |
| Unchecked | IC50 | = | 10630.0 | nM | 4.97 | Inhibition of COX1 in canine whole blood | 17126015 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17126015 | 10.1016/j.bmcl.2006.11.026 | Unchecked | 4 |
| 16380252 | 10.1016/j.bmcl.2005.11.110 | Cyclooxygenase-2 | 2 |
| 17126015 | 10.1016/j.bmcl.2006.11.026 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine