Compound Detail
CHEMBL4470925
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CCCCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL4470925 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSVHLUXLWQLPIY-KBAYOESNSA-N |
3
Targets
5
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
404.6
MW (Da)
4.68
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.0
EC50 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL5373 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | EC50 | 9.52 | 9.52 | 0.3 | 1 |
| Cannabinoid receptor 1 CHEMBL3571 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Cannabinoid receptor 1 CHEMBL3571 | EC50 | 8.6 | 8.6 | 2.5 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 8.51 | 8.51 | 3.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.05167 | hr | Mus musculus |
| T1/2 | 0.6533 | hr | Rattus norvegicus |
| T1/2 | 0.8 | hr | Saimiri sciureus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 0.1 | nM | 10.0 | Displacement of [3H]CP55940 from mouse CB2 receptor expressed in HEK293 cell mem... | 27367336 |
| Cannabinoid receptor 2 | EC50 | = | 0.3 | nM | 9.52 | Agonist activity at human CB2 receptor expressed in HEK293 cells assessed as dec... | 27367336 |
| Cannabinoid receptor 1 | Ki | = | 2.4 | nM | 8.62 | Displacement of [3H]CP55940 from CB1 receptor in rat brain membranes by scintill... | 27367336 |
| Cannabinoid receptor 1 | EC50 | = | 2.5 | nM | 8.6 | Agonist activity at rat CB1 receptor expressed in HEK293 cells assessed as decre... | 27367336 |
| Cannabinoid receptor 2 | Ki | = | 3.1 | nM | 8.51 | Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell mem... | 27367336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27367336 | 10.1021/acs.jmedchem.6b00717 | Rattus norvegicus | 6 |
| 27367336 | 10.1021/acs.jmedchem.6b00717 | Cannabinoid receptor 2 | 4 |
| 27367336 | 10.1021/acs.jmedchem.6b00717 | Mus musculus | 4 |
| 27367336 | 10.1021/acs.jmedchem.6b00717 | Squirrel monkey | 4 |
| 27367336 | 10.1021/acs.jmedchem.6b00717 | Cannabinoid receptor 1 | 3 |
| 27367336 | 10.1021/acs.jmedchem.6b00717 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine