Compound Detail
CHEMBL177610
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CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)[C@@H]2CCN(CC=C(C)C)C[C@@H]2C)cc1
Basic Information
| ChEMBL ID | CHEMBL177610 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAPGBRSVBRQUQR-NEKDWFFYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
463.7
MW (Da)
5.99
ALogP
4
HBA
0
HBD
36.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 7.44 | 7.44 | 36.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.47 | 5.47 | 3387.0 | 1 |
| Kappa-type opioid receptor CHEMBL3614 | Ki | 5.22 | 5.22 | 6020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 36.0 | nM | 7.44 | Affinity of [H]DADLE to the delta opioid receptor from rat brain | 11300879 |
| Mu-type opioid receptor | Ki | = | 3387.0 | nM | 5.47 | Affinity of [3H]DAMGO to the mu opioid receptor from rat brain | 11300879 |
| Kappa-type opioid receptor | Ki | = | 6020.0 | nM | 5.22 | Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain | 11300879 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11300879 | 10.1021/jm000427g | Mu-type opioid receptor | 1 |
| 11300879 | 10.1021/jm000427g | Delta-type opioid receptor | 1 |
| 11300879 | 10.1021/jm000427g | Kappa-type opioid receptor | 1 |
| 11300879 | 10.1021/jm000427g | Opioid receptors; mu & delta | 1 |
| 11300879 | 10.1021/jm000427g | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine