Compound Detail
CHEMBL174586
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Basic Information
| ChEMBL ID | CHEMBL174586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRYCOLAIIGHRBC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
446.2
MW (Da)
4.12
ALogP
5
HBA
0
HBD
64.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclooxygenase-2 CHEMBL4033 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL4133 | IC50 | 4.54 | 4.54 | 28600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 913.0 | ng.hr.mL-1 | Canis lupus familiaris |
| Cmax | 212.89 | nM | Canis lupus familiaris |
| T1/2 | 16.2 | hr | Canis lupus familiaris |
| Tmax | 1.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclooxygenase-2 | IC50 | = | 450.0 | nM | 6.35 | In vitro inhibitory activity against canine prostaglandin G/H synthase 2. | 14684306 |
| Prostaglandin G/H synthase 1 | IC50 | = | 28600.0 | nM | 4.54 | In vitro inhibitory activity against canine prostaglandin G/H synthase 1. | 14684306 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14684306 | 10.1016/j.bmcl.2003.10.004 | Canis familiaris | 5 |
| 14684306 | 10.1016/j.bmcl.2003.10.004 | Prostaglandin G/H synthase 1 | 1 |
| 14684306 | 10.1016/j.bmcl.2003.10.004 | Cyclooxygenase-2 | 1 |
| 14684306 | 10.1016/j.bmcl.2003.10.004 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine