Compound Detail
CHEMBL611399
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Oc1ccc2c3c1O[C@@H]1c4[nH]c5ccc(Oc6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL611399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRPOLMJTYHGPAL-KLWPZSMLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
5.36
ALogP
5
HBA
3
HBD
78.0
PSA (Ų)
0.35
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 7.75 | 7.75 | 17.8 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.12 | 7.12 | 75.9 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.53 | 6.53 | 295.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 17.78 | nM | 7.75 | Binding affinity against Opioid receptor delta 1 from rat brain membranes using ... | 15743203 |
| Kappa-type opioid receptor | Ki | = | 75.86 | nM | 7.12 | Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes... | 15743203 |
| Mu-type opioid receptor | Ki | = | 295.12 | nM | 6.53 | 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