Compound Detail
CHEMBL164055
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C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(I)c2)C[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL164055 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYCSRKIBELQQIZ-SWYRRKHMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
545.5
MW (Da)
5.44
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.33
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | IC50 | 7.39 | 7.39 | 41.1 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 5.47 | 5.47 | 3378.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 41.1 | nM | 7.39 | Inhibition of radioligand [3H]DADLE binding to rat brain Opioid receptor delta 1 | 9057856 |
| Mu-type opioid receptor | IC50 | = | 3378.0 | nM | 5.47 | Inhibition of radioligand [3H]DAMGO binding to rat brain Opioid receptor mu 1 us... | 9057856 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9057856 | 10.1021/jm960319n | Mu-type opioid receptor | 1 |
| 9057856 | 10.1021/jm960319n | Delta-type opioid receptor | 1 |
| 9057856 | 10.1021/jm960319n | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine