Compound Detail
CHEMBL111340
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Basic Information
| ChEMBL ID | CHEMBL111340 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | COQODEDNXXUZIM-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
396.5
MW (Da)
6.63
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.32
EC50 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL3571 | EC50 | 8.62 | 8.62 | 2.4 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 8.32 | 8.32 | 4.8 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | EC50 | 8.27 | 8.27 | 5.4 | 1 |
| Cannabinoid receptor 1 CHEMBL3571 | Ki | 8.21 | 8.21 | 6.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | EC50 | = | 2.4 | nM | 8.62 | Effective concentration for inhibition of Cannabinoid receptor 1-mediated adenyl... | 9379442 |
| Cannabinoid receptor 2 | Ki | = | 4.8 | nM | 8.32 | Binding affinity to Cannabinoid receptor 2 using African green monkey (COS-7) ce... | 9379442 |
| Cannabinoid receptor 2 | EC50 | = | 5.4 | nM | 8.27 | Effective concentration for inhibition of human Cannabinoid receptor 2-mediated ... | 9379442 |
| Cannabinoid receptor 1 | Ki | = | 6.1 | nM | 8.21 | Binding affinity for Cannabinoid receptor 1 using African green monkey (COS-7) c... | 9379442 |
| Cannabinoid receptor 1 | Ki | = | 6.1 | nM | 8.21 | Binding to Cannabinoid receptor 1 using African green monkey (COS-7) cells trans... | 9379442 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9379442 | 10.1021/jm970126f | Cannabinoid receptor 1 | 3 |
| 9379442 | 10.1021/jm970126f | Cannabinoid receptor 2 | 2 |
Data from ChEMBL 36 via Core Engine