Compound Detail
CHEMBL261807
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COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc3ccccc3c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
Basic Information
| ChEMBL ID | CHEMBL261807 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSZVPOUGPMNWOP-OBPGEVGOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
544.6
MW (Da)
5.45
ALogP
8
HBA
0
HBD
109.1
PSA (Ų)
0.32
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.26 | 5.26 | 5490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 180.0 | nM | 6.75 | Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed i... | 18380425 |
| Kappa-type opioid receptor | Ki | = | 5490.0 | nM | 5.26 | Displacement of [125I]IOXY from human recombinant kappa opioid receptor expresse... | 18380425 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18380425 | 10.1021/jm701162g | Unchecked | 2 |
| 18380425 | 10.1021/jm701162g | Mu-type opioid receptor | 1 |
| 18380425 | 10.1021/jm701162g | Delta-type opioid receptor | 1 |
| 18380425 | 10.1021/jm701162g | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine