Compound Detail
CHEMBL608245
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C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3(OCC)[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL608245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGQGMYGYVZPSDF-CSZVXOJQSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
442.6
MW (Da)
4.57
ALogP
4
HBA
2
HBD
57.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 7.97 | 7.745 | 10.8 | 2 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.18 | 6.18 | 667.0 | 1 |
| Kappa-type opioid receptor CHEMBL3614 | Ki | 6.12 | 6.12 | 765.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 10.8 | nM | 7.97 | Compound was evaluated for the binding affinity towards Opioid receptor delta 1 ... | - |
| Delta-type opioid receptor | Ki | = | 29.9 | nM | 7.52 | Compound was evaluated for the binding affinity towards Opioid receptor delta 1 ... | - |
| Mu-type opioid receptor | Ki | = | 667.0 | nM | 6.18 | Compound was evaluated for the binding affinity towards mu opioid receptor in ra... | - |
| Kappa-type opioid receptor | Ki | = | 765.0 | nM | 6.12 | Compound was evaluated for the binding affinity towards Opioid receptor kappa 1 ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00599-9 | Delta-type opioid receptor | 2 |
| - | 10.1016/S0960-894X(96)00599-9 | Mu-type opioid receptor | 1 |
| - | 10.1016/S0960-894X(96)00599-9 | Kappa-type opioid receptor | 1 |
| - | 10.1016/S0960-894X(96)00599-9 | Opioid receptors; mu & delta | 1 |
| - | 10.1016/S0960-894X(96)00599-9 | Opioid receptors; delta & kappa | 1 |
Data from ChEMBL 36 via Core Engine