Compound Detail
CHEMBL497392
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CCCCCCC(C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@@H]3C[C@H]2C3(C)C)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL497392 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFMRIVODIXTERW-FDFHNCONSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
414.6
MW (Da)
6.63
ALogP
3
HBA
1
HBD
38.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.64
EC50 1 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL2470 | Ki | 7.64 | 7.64 | 22.7 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 7.64 | 7.64 | 22.7 | 3 |
| Cannabinoid receptor 2 CHEMBL253 | EC50 | 7.19 | 7.19 | 64.5 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 5.0 | 5.0 | 10000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 22.7 | nM | 7.64 | Binding affinity to CB2 receptor | 19143566 |
| Cannabinoid receptor 2 | Ki | = | 22.7 | nM | 7.64 | Binding affinity to cannabinoid CB2 receptor | 20218623 |
| Cannabinoid receptor 2 | Ki | = | 22.7 | nM | 7.64 | Displacement of [3H]CP 55940 from human CB2 receptor in cell free system | 21183257 |
| Cannabinoid receptor 2 | Ki | = | 22.7 | nM | 7.64 | Displacement of [3H]HU-243 from rat CB2 receptor expressed in African green monk... | 27309150 |
| Cannabinoid receptor 2 | EC50 | = | 64.5 | nM | 7.19 | Agonist activity at human CB2 receptor expressed in HEK293 cell membranes assess... | 27309150 |
| Cannabinoid receptor 1 | Ki | = | 10000.0 | nM | 5.0 | Binding affinity to CB1 receptor | 19143566 |
| Cannabinoid receptor 1 | Ki | = | 10000.0 | nM | 5.0 | Displacement of [3H]CP 55940 from human CB1 receptor in cell free system | 21183257 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27309150 | 10.1021/acs.jmedchem.6b00397 | Cannabinoid receptor 2 | 5 |
| 20346682 | 10.1016/j.bmc.2010.03.002 | Glycine receptor subunit alpha-1 | 2 |
| 19143566 | 10.1021/jm801044g | Cannabinoid receptor 1 | 1 |
| 19143566 | 10.1021/jm801044g | Cannabinoid receptor 2 | 1 |
| 19143566 | 10.1021/jm801044g | Unchecked | 1 |
| 20346682 | 10.1016/j.bmc.2010.03.002 | Glycine receptor subunit alpha-2 | 1 |
| 20218623 | 10.1021/jm9018756 | Cannabinoid receptor 2 | 1 |
| 20218623 | 10.1021/jm9018756 | Cannabinoid receptor 1 | 1 |
| 21183257 | 10.1016/j.ejmech.2010.11.034 | Cannabinoid receptor 1 | 1 |
| 21183257 | 10.1016/j.ejmech.2010.11.034 | Cannabinoid receptor 2 | 1 |
| 21183257 | 10.1016/j.ejmech.2010.11.034 | Unchecked | 1 |
| 27309150 | 10.1021/acs.jmedchem.6b00397 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine