Compound Detail
CHEMBL354641
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Cc1cc(OCc2ccc(F)cc2)cc(C)c1CC(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL354641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXUBHIQHTFPUFA-WZOMIXFGSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
4.15
ALogP
4
HBA
3
HBD
93.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | IC50 | 8.06 | 7.91 | 8.7 | 2 |
| Opioid receptor CHEMBL2094129 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 6.43 | 6.425 | 367.3 | 2 |
| Kappa-type opioid receptor CHEMBL3614 | IC50 | 4.97 | 4.97 | 10800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 8.73 | nM | 8.06 | Inhibitory concentration was evaluated against mu opioid receptor by the displac... | 7908696 |
| Mu-type opioid receptor | IC50 | = | 17.5 | nM | 7.76 | Affinity for mu opioid receptor was measured by displacement of tritiated DAMGO ... | 7908696 |
| Opioid receptor | IC50 | = | 18.0 | nM | 7.75 | Affinity for the opioid receptor by displacement of tritiated naloxone from rat ... | 7908696 |
| Delta-type opioid receptor | IC50 | = | 367.3 | nM | 6.43 | Inhibitory concentration was evaluated against delta opioid receptor by the disp... | 7908696 |
| Delta-type opioid receptor | IC50 | = | 385.0 | nM | 6.42 | Displacement of [3H]DSLET from rat brain membrane delta opioid receptor | 7908696 |
| Kappa-type opioid receptor | IC50 | = | 10800.0 | nM | 4.97 | Inhibitory concentration was evaluated against kappa opioid receptor by displace... | 7908696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7908696 | 10.1021/jm00033a005 | Mu-type opioid receptor | 2 |
| 7908696 | 10.1021/jm00033a005 | Delta-type opioid receptor | 2 |
| 7908696 | 10.1021/jm00033a005 | Mus musculus | 2 |
| 7908696 | 10.1021/jm00033a005 | Opioid receptor | 1 |
| 7908696 | 10.1021/jm00033a005 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine