Compound Detail
CHEMBL606798
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C/C=C/CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL606798 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUQMBDFIIVFHRS-VNYVSCHHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
3.74
ALogP
4
HBA
3
HBD
68.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 8.13 | 8.13 | 7.4 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.02 | 6.02 | 955.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.92 | 5.92 | 1202.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 7.413 | nM | 8.13 | Binding affinity against Opioid receptor delta 1 from rat brain membranes using ... | 15743203 |
| Kappa-type opioid receptor | Ki | = | 954.99 | nM | 6.02 | Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes... | 15743203 |
| Mu-type opioid receptor | Ki | = | 1202.26 | nM | 5.92 | Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H... | 15743203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15743203 | 10.1021/jm049117e | Delta-type opioid receptor | 1 |
| 15743203 | 10.1021/jm049117e | Mu-type opioid receptor | 1 |
| 15743203 | 10.1021/jm049117e | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine