Compound Detail
CHEMBL413045
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL413045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGEHWARSJOJQJO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
2.98
ALogP
7
HBA
0
HBD
97.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclooxygenase-2 CHEMBL4033 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL4133 | IC50 | 4.93 | 4.93 | 11800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclooxygenase-2 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of COX2 by canine whole blood assay | 16380252 |
| Prostaglandin G/H synthase 1 | IC50 | = | 11800.0 | nM | 4.93 | Inhibition of COX1 by canine whole blood assay | 16380252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16380252 | 10.1016/j.bmcl.2005.11.110 | Cyclooxygenase-2 | 1 |
| 16380252 | 10.1016/j.bmcl.2005.11.110 | Unchecked | 1 |
| 16380252 | 10.1016/j.bmcl.2005.11.110 | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine