Compound Detail
CHEMBL516057
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Cc1ccc(NC(=O)[C@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL516057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FIZABJIHLMFJDT-WVBUVRCRSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
420.6
MW (Da)
3.42
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.03
EC50 1 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | Ki | 8.03 | 8.03 | 9.4 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | EC50 | 7.31 | 7.31 | 49.0 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 9.4 | nM | 8.03 | Displacement of [3H]CP-55940 from human cloned CB2 receptor by scintillation spe... | 19091565 |
| Cannabinoid receptor 2 | EC50 | = | 49.0 | nM | 7.31 | Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GT... | 19091565 |
| Cannabinoid receptor 1 | Ki | = | 1200.0 | nM | 5.92 | Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spe... | 19091565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19091565 | 10.1016/j.bmcl.2008.11.091 | Cannabinoid receptor 2 | 2 |
| 19091565 | 10.1016/j.bmcl.2008.11.091 | Cannabinoid receptor 1 | 1 |
| 19091565 | 10.1016/j.bmcl.2008.11.091 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine