Compound Detail
CHEMBL381879
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Basic Information
| ChEMBL ID | CHEMBL381879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHEILBLTEPVGOU-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
401.4
MW (Da)
3.02
ALogP
7
HBA
1
HBD
100.7
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.7 | 5.73 | 200.0 | 2 |
| Cyclooxygenase-2 CHEMBL4033 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 200.0 | nM | 6.7 | Inhibition of COX2 in canine whole blood | 17126015 |
| Cyclooxygenase-2 | IC50 | = | 230.0 | nM | 6.64 | Inhibitory activity against COX2 in canine whole blood | 16275075 |
| Unchecked | IC50 | = | 17410.0 | nM | 4.76 | 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 |
| 16275075 | 10.1016/j.bmcl.2005.10.006 | Prostaglandin G/H synthase 1 | 1 |
| 16275075 | 10.1016/j.bmcl.2005.10.006 | Cyclooxygenase-2 | 1 |
| 16275075 | 10.1016/j.bmcl.2005.10.006 | Unchecked | 1 |
| 17126015 | 10.1016/j.bmcl.2006.11.026 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine