Compound Detail
CHEMBL540704
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Basic Information
| ChEMBL ID | CHEMBL540704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVIHFTLHUNNBFZ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
5.57
ALogP
5
HBA
1
HBD
73.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL2470 | EC50 | 7.48 | 7.48 | 33.0 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | EC50 | 6.96 | 6.9233 | 110.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 460.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 233.39 | nM | Rattus norvegicus |
| F | 13.0 | % | Rattus norvegicus |
| F | 13.0 | % | Rattus norvegicus |
| T1/2 | 1.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | EC50 | = | 33.0 | nM | 7.48 | Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells asses... | 18680277 |
| Cannabinoid receptor 2 | EC50 | = | 110.0 | nM | 6.96 | Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP... | 18680277 |
| Cannabinoid receptor 2 | EC50 | = | 111.0 | nM | 6.96 | Agonist activity at human CB2 receptor | 19062274 |
| Cannabinoid receptor 2 | EC50 | = | 140.0 | nM | 6.85 | Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells ass... | 18680277 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18680277 | 10.1021/jm800463f | Cannabinoid receptor 1 | 6 |
| 18680277 | 10.1021/jm800463f | Cannabinoid receptor 2 | 6 |
| 18680277 | 10.1021/jm800463f | Rattus norvegicus | 6 |
| 18680277 | 10.1021/jm800463f | Liver microsomes | 2 |
| 19062274 | 10.1016/j.bmcl.2008.11.026 | Cannabinoid receptor 2 | 2 |
| 19062274 | 10.1016/j.bmcl.2008.11.026 | Cannabinoid receptor 1 | 2 |
| 18680277 | 10.1021/jm800463f | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine