Compound Detail
CHEMBL370579
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Basic Information
| ChEMBL ID | CHEMBL370579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGGLZGWRRYHVLQ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
395.4
MW (Da)
2.72
ALogP
7
HBA
0
HBD
91.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclooxygenase-2 CHEMBL4033 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.52 | 6.52 | 30.0 | 2 |
| Prostaglandin G/H synthase 1 CHEMBL4133 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 450000000000.0 | ng.hr.mL-1 | Canis lupus familiaris |
| Cmax | 381.85 | nM | Canis lupus familiaris |
| T1/2 | 4.6 | hr | Canis lupus familiaris |
| Tmax | 0.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclooxygenase-2 | IC50 | = | 30.0 | nM | 7.52 | Inhibitory activity against COX2 in canine whole blood | 16275075 |
| Unchecked | IC50 | = | 30.0 | nM | 7.52 | Inhibition of COX2 in canine whole blood | 17126015 |
| Prostaglandin G/H synthase 1 | IC50 | = | 2000.0 | nM | 5.7 | Inhibitory activity against COX1 in canine whole blood | 16275075 |
| Unchecked | IC50 | = | 3020.0 | nM | 5.52 | Inhibition of COX1 in canine whole blood | 17126015 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16275075 | 10.1016/j.bmcl.2005.10.006 | Canis familiaris | 4 |
| 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