Compound Detail
CHEMBL498527
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CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(Sc3ccccc3)cc21
Basic Information
| ChEMBL ID | CHEMBL498527 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBZBUCIUHYIWHZ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
500.7
MW (Da)
7.04
ALogP
4
HBA
1
HBD
51.1
PSA (Ų)
0.34
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | Ki | 8.8 | 8.8 | 1.6 | 2 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 8.28 | 8.28 | 5.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 1.6 | nM | 8.8 | Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells | 18680276 |
| Cannabinoid receptor 2 | Ki | = | 1.6 | nM | 8.8 | Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in H... | 23085772 |
| Cannabinoid receptor 1 | Ki | = | 5.3 | nM | 8.28 | Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells | 18680276 |
| Cannabinoid receptor 1 | Ki | = | 5.3 | nM | 8.28 | Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in H... | 23085772 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18680276 | 10.1021/jm800552f | Cannabinoid receptor 1 | 1 |
| 18680276 | 10.1021/jm800552f | Cannabinoid receptor 2 | 1 |
| 18680276 | 10.1021/jm800552f | Unchecked | 1 |
| 23085772 | 10.1016/j.ejmech.2012.09.035 | Cannabinoid receptor 1 | 1 |
| 23085772 | 10.1016/j.ejmech.2012.09.035 | Cannabinoid receptor 2 | 1 |
| 23085772 | 10.1016/j.ejmech.2012.09.035 | Unchecked | 1 |
| 26756097 | 10.1021/acs.jmedchem.5b01559 | Cannabinoid receptor 1 | 1 |
| 26756097 | 10.1021/acs.jmedchem.5b01559 | Cannabinoid receptor 2 | 1 |
| 26756097 | 10.1021/acs.jmedchem.5b01559 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine