Compound Detail
CHEMBL138772
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CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCC(=O)NN3CCCCC3)cc1OC2(C)C
Basic Information
| ChEMBL ID | CHEMBL138772 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FTLPTJWZFJAXOT-DHIUTWEWSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
468.7
MW (Da)
6.36
ALogP
4
HBA
2
HBD
61.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | Ki | 8.92 | 8.635 | 1.2 | 2 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 8.49 | 8.49 | 3.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | Ki | = | 1.2 | nM | 8.92 | Evaluated for its binding affinity towards Cannabinoid receptor 1 (CB1) | 9784115 |
| Cannabinoid receptor 2 | Ki | = | 3.2 | nM | 8.49 | Binding affinity to CB2 receptor | 17521177 |
| Cannabinoid receptor 1 | Ki | = | 4.5 | nM | 8.35 | Binding affinity to CB1 receptor | 17521177 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9784115 | 10.1021/jm9803875 | Mus musculus | 4 |
| 9784115 | 10.1021/jm9803875 | Cannabinoid receptor 1 | 1 |
| 17521177 | 10.1021/jm0610705 | Cannabinoid receptor 1 | 1 |
| 17521177 | 10.1021/jm0610705 | Cannabinoid receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine