Compound Detail
CHEMBL108406
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C[C@@]12Oc3c(O)ccc4c3C13CCN(CC1CC1)C(C4)[C@]3(NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)CCC2=O
Basic Information
| ChEMBL ID | CHEMBL108406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RIXFPTSTMBDFAF-JHMKZUJTSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
3.66
ALogP
7
HBA
2
HBD
122.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.28
Kd 1 meas. best 9.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL3041 | IC50 | 9.28 | 9.28 | 0.5 | 1 |
| Unchecked CHEMBL612545 | Kd | 9.09 | 9.09 | 0.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 7.97 | 7.97 | 10.7 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 6.9 | 6.9 | 126.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 0.52 | nM | 9.28 | Binding affinity against mu opioid receptor from calf frontal cortex. | 7693944 |
| Unchecked | Kd | = | 0.82 | nM | 9.09 | Tested for its binding effect on [3H]- DAMGO in bovine striatal membrane at 20 n... | 7693944 |
| Delta-type opioid receptor | IC50 | = | 10.7 | nM | 7.97 | Binding affinity against delta opioid receptor from calf frontal cortex. | 7693944 |
| Kappa-type opioid receptor | IC50 | = | 126.0 | nM | 6.9 | Binding affinity against kappa opioid receptor from calf frontal cortex. | 7693944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7693944 | 10.1021/jm00073a015 | Unchecked | 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