Compound Detail
CHEMBL105827
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C[C@@]12Oc3c(O)ccc4c3C13CCN(CC1CC1)C(C4)[C@]3(NC(=O)CCc1ccc([N+](=O)[O-])cc1)CCC2=O
Basic Information
| ChEMBL ID | CHEMBL105827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDLDCRKROORTJW-QSUQFICRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
531.6
MW (Da)
3.58
ALogP
7
HBA
2
HBD
122.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | IC50 | 7.65 | 7.65 | 22.6 | 1 |
| Mu-type opioid receptor CHEMBL3041 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 6.79 | 6.79 | 162.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 22.6 | nM | 7.65 | Binding affinity against delta opioid receptor from calf frontal cortex. | 7693944 |
| Mu-type opioid receptor | IC50 | = | 24.0 | nM | 7.62 | Binding affinity against mu opioid receptor from calf frontal cortex. | 7693944 |
| Kappa-type opioid receptor | IC50 | = | 162.0 | nM | 6.79 | Binding affinity against kappa opioid receptor from calf frontal cortex. | 7693944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7693944 | 10.1021/jm00073a015 | Mu-type opioid receptor | 1 |
| 7693944 | 10.1021/jm00073a015 | Delta-type opioid receptor | 1 |
| 7693944 | 10.1021/jm00073a015 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine