Compound Detail
CHEMBL1668516
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CC1=CC[C@@H]2[C@@H](C1)c1c(OC(=O)CCCN3CCOCC3)cc(C(C)(C)CCCCC#N)cc1OC2(C)C
Basic Information
| ChEMBL ID | CHEMBL1668516 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRDNBEPFVBMTNP-CLJLJLNGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
522.7
MW (Da)
6.68
ALogP
6
HBA
0
HBD
71.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 8.08 | 8.08 | 8.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 8.0 | nM | 8.1 | Displacement of [3H]CP 55940 from human CB2 receptor in cell free system | 21183257 |
| Cannabinoid receptor 1 | Ki | = | 8.4 | nM | 8.08 | Displacement of [3H]CP 55940 from human CB1 receptor in cell free system | 21183257 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine