Compound Detail
CHEMBL168913
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Basic Information
| ChEMBL ID | CHEMBL168913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHIHGNHXGKVNNM-XLXODUMSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
390.6
MW (Da)
5.24
ALogP
3
HBA
1
HBD
24.5
PSA (Ų)
0.73
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | Ki | 8.11 | 8.11 | 7.8 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.15 | 7.15 | 71.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.1 | 7.1 | 80.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 7.8 | nM | 8.11 | Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DA... | 12593663 |
| Kappa-type opioid receptor | Ki | = | 71.0 | nM | 7.15 | Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H... | 12593663 |
| Delta-type opioid receptor | Ki | = | 80.0 | nM | 7.1 | Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H... | 12593663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12593663 | 10.1021/jm020429w | Kappa-type opioid receptor | 2 |
| 12593663 | 10.1021/jm020429w | Mu-type opioid receptor | 1 |
| 12593663 | 10.1021/jm020429w | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine