Compound Detail
CHEMBL611136
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O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
Basic Information
| ChEMBL ID | CHEMBL611136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USUATCCCIDHRPH-DNIKMYEQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
3.27
ALogP
7
HBA
2
HBD
122.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL3041 | IC50 | 9.06 | 9.06 | 0.9 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 7.92 | 7.92 | 12.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 7.67 | 7.67 | 21.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 0.87 | nM | 9.06 | Binding affinity against mu opioid receptor from calf frontal cortex. | 7693944 |
| Kappa-type opioid receptor | IC50 | = | 12.1 | nM | 7.92 | Binding affinity against kappa opioid receptor from calf frontal cortex. | 7693944 |
| Delta-type opioid receptor | IC50 | = | 21.2 | nM | 7.67 | Binding affinity against delta opioid receptor from calf frontal cortex. | 7693944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16913723 | 10.1021/jm0604777 | Mus musculus | 2 |
| 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