Compound Detail
CHEMBL12828
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CN1[C@@H]2CC[C@H]1C[C@H](N(c1ccccc1)c1ccc(C(=O)N3CCCC3)cc1)C2
Basic Information
| ChEMBL ID | CHEMBL12828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QANVKGAEBNRIDN-BKFWDETESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
389.5
MW (Da)
4.69
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 7.47 | 7.47 | 34.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 34.0 | nM | 7.47 | Inhibition of [3H]DPDPE radioligand binding to rat opioid receptor delta 1 site ... | 10843229 |
| Mu-type opioid receptor | Ki | = | 1400.0 | nM | 5.85 | Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from... | 10843229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10843229 | 10.1016/s0960-894x(00)00182-7 | Delta-type opioid receptor | 1 |
| 10843229 | 10.1016/s0960-894x(00)00182-7 | Mu-type opioid receptor | 1 |
| 10843229 | 10.1016/s0960-894x(00)00182-7 | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine