Compound Detail
CHEMBL325135
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CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)SC(C)C(C)S1
Basic Information
| ChEMBL ID | CHEMBL325135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJOOJRWGFDDSJS-YKRCATHFSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
460.8
MW (Da)
8.38
ALogP
4
HBA
1
HBD
29.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | Ki | 7.71 | 7.71 | 19.5 | 2 |
| Cannabinoid receptor 2 CHEMBL5373 | Ki | 7.71 | 7.71 | 19.7 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 7.49 | 7.49 | 32.3 | 3 |
| Cannabinoid receptor 1 CHEMBL3571 | Ki | 7.49 | 7.49 | 32.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 19.7 | nM | 7.71 | Compound was tested for its binding affinity against mouse spleen Cannabinoid re... | 12852753 |
| Cannabinoid receptor 2 | Ki | = | 19.7 | nM | 7.71 | Binding affinity to CB2 receptor | 17521177 |
| Cannabinoid receptor 2 | Ki | = | 19.5 | nM | 7.71 | Binding affinity to CB2 receptor | 17521177 |
| Cannabinoid receptor 1 | Ki | = | 32.3 | nM | 7.49 | Binding affinity against rat brain Cannabinoid receptor 1 using [3H]CP-55940 | 12852753 |
| Cannabinoid receptor 1 | Ki | = | 32.36 | nM | 7.49 | Binding affinity at CB1 receptor | 17980589 |
| Cannabinoid receptor 1 | Ki | = | 32.3 | nM | 7.49 | Binding affinity to CB1 receptor | 17521177 |
| Cannabinoid receptor 1 | Ki | = | 32.36 | nM | 7.49 | Binding affinity to CB1 receptor | 17521177 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17521177 | 10.1021/jm0610705 | Cannabinoid receptor 1 | 2 |
| 17521177 | 10.1021/jm0610705 | Cannabinoid receptor 2 | 2 |
| 12852753 | 10.1021/jm020558c | Cannabinoid receptor 1 | 1 |
| 12852753 | 10.1021/jm020558c | Cannabinoid receptor 2 | 1 |
| 17980589 | 10.1016/j.bmcl.2007.10.044 | Cannabinoid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine