Compound Detail
CHEMBL606675
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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 | CHEMBL606675 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFMVWAWSKLAVOE-YEHREXKJSA-N |
3
Targets
6
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 6 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 8.33 | 8.33 | 4.7 | 2 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 5.42 | 5.42 | 3801.9 | 2 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.1 | 5.1 | 7943.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 4.677 | nM | 8.33 | Binding affinity against Opioid receptor delta 1 from rat brain membranes using ... | 15743203 |
| Delta-type opioid receptor | Ki | = | 4.677 | nM | 8.33 | Affinity against opioid receptor delta 1 in rat brain membranes determined in a ... | 15743203 |
| Kappa-type opioid receptor | Ki | = | 3801.89 | nM | 5.42 | Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes... | 15743203 |
| Kappa-type opioid receptor | Ki | = | 3801.89 | nM | 5.42 | Affinity against opioid receptor kappa 1 in guinea pig brain membranes determine... | 15743203 |
| Mu-type opioid receptor | Ki | = | 7943.28 | nM | 5.1 | Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H... | 15743203 |
| Mu-type opioid receptor | Ki | = | 7943.28 | nM | 5.1 | Affinity against opioid receptor mu 1 in rat brain membranes determined in a com... | 15743203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15743203 | 10.1021/jm049117e | Delta-type opioid receptor | 2 |
| 15743203 | 10.1021/jm049117e | Mu-type opioid receptor | 2 |
| 15743203 | 10.1021/jm049117e | Kappa-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine