Compound Detail
CHEMBL110238
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CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)C=C[C@@]3(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C1C5
Basic Information
| ChEMBL ID | CHEMBL110238 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOJXGDIGJKCTPG-RNWHYHCYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
473.5
MW (Da)
2.27
ALogP
7
HBA
2
HBD
122.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL3041 | IC50 | 8.84 | 8.84 | 1.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.36 | 8.36 | 4.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 1.45 | nM | 8.84 | Binding affinity against mu opioid receptor from calf frontal cortex. | 7693944 |
| Delta-type opioid receptor | IC50 | = | 4.35 | nM | 8.36 | Binding affinity against delta opioid receptor from calf frontal cortex. | 7693944 |
| Kappa-type opioid receptor | IC50 | = | 4.5 | nM | 8.35 | 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