Compound Detail
CHEMBL165410
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CC(C)CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)/C(=C\c2ccc4ccccc4c2)C[C@@]3(O)[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL165410 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUQBOLXVOARDCW-GNSTZDAQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
4.62
ALogP
5
HBA
2
HBD
70.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 7.29 | 7.29 | 51.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 16.0 | nM | 7.8 | Binding affinity was determined in a crude membrane preparation from guinea pig ... | 9057861 |
| Mu-type opioid receptor | Ki | = | 51.0 | nM | 7.29 | Binding affinity was determined in a crude membrane preparation from guinea pig ... | 9057861 |
| Kappa-type opioid receptor | Ki | = | 180.0 | nM | 6.75 | Binding affinity was determined in a crude membrane preparation from guinea pig ... | 9057861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9057861 | 10.1021/jm960573f | Mu-type opioid receptor | 1 |
| 9057861 | 10.1021/jm960573f | Delta-type opioid receptor | 1 |
| 9057861 | 10.1021/jm960573f | Kappa-type opioid receptor | 1 |
| 9057861 | 10.1021/jm960573f | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine