Compound Detail
CHEMBL611430
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COc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL611430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEZIWIPCUUCNMT-NVSKSXHLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
3.68
ALogP
5
HBA
1
HBD
54.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
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 | 6.05 | 6.05 | 894.0 | 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 | Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat ... | 14998329 |
| Mu-type opioid receptor | Ki | = | 894.0 | nM | 6.05 | Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO at 1.4 to ... | 14998329 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14998329 | 10.1021/jm030311v | Delta-type opioid receptor | 1 |
| 14998329 | 10.1021/jm030311v | Mu-type opioid receptor | 1 |
| 14998329 | 10.1021/jm030311v | Kappa-type opioid receptor | 1 |
| 14998329 | 10.1021/jm030311v | Opioid receptors; mu & delta | 1 |
| 14998329 | 10.1021/jm030311v | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine