Compound Detail
CHEMBL378753
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C=CCN1CCC23c4c5ccc(O)c4O[C@@H]2/C(=N/NC(=O)c2ccccc2)CCC3(O)C1C5
Basic Information
| ChEMBL ID | CHEMBL378753 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKXCFAYOTIEFOH-SOJWNWKASA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
2.52
ALogP
6
HBA
3
HBD
94.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Nociceptin receptor CHEMBL5492 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.85 | 8.85 | 1.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.2 | nM | 9.7 | Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig... | 16777416 |
| Nociceptin receptor | Ki | = | 0.3 | nM | 9.52 | Displacement of radiolabeled NalBzOH from kappa3 opioid receptor in Hartley guin... | 16777416 |
| Kappa-type opioid receptor | Ki | = | 0.4 | nM | 9.4 | Displacement of radiolabeled U69593 from kappa1 opioid receptor in Hartley guine... | 16777416 |
| Delta-type opioid receptor | Ki | = | 1.4 | nM | 8.85 | Displacement of radiolabeled DPDPE-Cl from delta opioid receptor in Hartley guin... | 16777416 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16777416 | 10.1016/j.bmcl.2006.05.060 | Nociceptin receptor | 1 |
| 16777416 | 10.1016/j.bmcl.2006.05.060 | Kappa-type opioid receptor | 1 |
| 16777416 | 10.1016/j.bmcl.2006.05.060 | Delta-type opioid receptor | 1 |
| 16777416 | 10.1016/j.bmcl.2006.05.060 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine