Compound Detail
CHEMBL164577
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O=C1/C(=C/c2ccc3ccccc3c2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL164577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | COXHSSWZQBEBOP-LZAVMWCQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
4.37
ALogP
5
HBA
2
HBD
70.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.41 | 7.41 | 39.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.13 | 7.13 | 74.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 23.0 | nM | 7.64 | Binding affinity was determined in a crude membrane preparation from guinea pig ... | 9057861 |
| Delta-type opioid receptor | Ki | = | 39.0 | nM | 7.41 | Binding affinity was determined in a crude membrane preparation from guinea pig ... | 9057861 |
| Kappa-type opioid receptor | Ki | = | 74.0 | nM | 7.13 | 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