Compound Detail
CHEMBL413258
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COc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)C(C2)N(CC2CC2)CCC314
Basic Information
| ChEMBL ID | CHEMBL413258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKKJUDSRXGKWBT-BLGOHELNSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
3.74
ALogP
7
HBA
1
HBD
111.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL3041 | IC50 | 7.43 | 7.43 | 36.8 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 6.56 | 6.56 | 274.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 6.27 | 6.27 | 542.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 36.8 | nM | 7.43 | Binding affinity against mu opioid receptor from calf frontal cortex. | 7693944 |
| Kappa-type opioid receptor | IC50 | = | 274.0 | nM | 6.56 | Binding affinity against kappa opioid receptor from calf frontal cortex. | 7693944 |
| Delta-type opioid receptor | IC50 | = | 542.0 | nM | 6.27 | Binding affinity against delta 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