Compound Detail
CHEMBL109441
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CCCCOc1cccc2c1C13CCN(CC4CC4)[C@H](C2)[C@]1(OCCCc1ccccc1)CCC(=O)C3
Basic Information
| ChEMBL ID | CHEMBL109441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBGANKOPOAKMKT-PVJGKJCLSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
501.7
MW (Da)
6.28
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.34
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 4.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 4.83 | 4.83 | 14900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 14900.0 | nM | 4.83 | Binding affinity determined by displacing [3H]DAMGO from Opioid receptor mu 1 in... | 15163203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15163203 | 10.1021/jm031126k | Mu-type opioid receptor | 1 |
| 15163203 | 10.1021/jm031126k | Delta-type opioid receptor | 1 |
| 15163203 | 10.1021/jm031126k | Kappa-type opioid receptor | 1 |
| 15163203 | 10.1021/jm031126k | Opioid receptors; mu & delta | 1 |
| 15163203 | 10.1021/jm031126k | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine