Compound Detail
CHEMBL353806
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Cc1cc(OCc2ccc([N+](=O)[O-])cc2)cc(C)c1CC(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL353806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDPKYJACSNOZKO-WZOMIXFGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
3.91
ALogP
6
HBA
3
HBD
136.6
PSA (Ų)
0.17
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid receptor CHEMBL2094129 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 6.9 | 6.9 | 127.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Opioid receptor | IC50 | = | 2.9 | nM | 8.54 | Affinity for the opioid receptor by displacement of tritiated naloxone from rat ... | 7908696 |
| Mu-type opioid receptor | IC50 | = | 3.5 | nM | 8.46 | Affinity for mu opioid receptor was measured by displacement of tritiated DAMGO ... | 7908696 |
| Delta-type opioid receptor | IC50 | = | 127.0 | nM | 6.9 | Displacement of [3H]DSLET from rat brain membrane delta opioid receptor | 7908696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7908696 | 10.1021/jm00033a005 | Mus musculus | 2 |
| 7908696 | 10.1021/jm00033a005 | Opioid receptor | 1 |
| 7908696 | 10.1021/jm00033a005 | Mu-type opioid receptor | 1 |
| 7908696 | 10.1021/jm00033a005 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine