Compound Detail
CHEMBL193586
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CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Br)cc4)cc2C[C@@]3(O)C1C5
Basic Information
| ChEMBL ID | CHEMBL193586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFSKBAPCGVOKRI-RFTKNZGOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
491.4
MW (Da)
4.14
ALogP
5
HBA
2
HBD
65.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.71 | 6.71 | 195.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.36 | 6.36 | 436.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 3.981 | nM | 8.4 | Binding affinity against Opioid receptor delta 1 from rat brain membranes using ... | 15743203 |
| Mu-type opioid receptor | Ki | = | 194.98 | nM | 6.71 | Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H... | 15743203 |
| Kappa-type opioid receptor | Ki | = | 436.52 | nM | 6.36 | Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes... | 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