Compound Detail
CHEMBL170594
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Basic Information
| ChEMBL ID | CHEMBL170594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDESELADPKLTQU-GCJKJVERSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
411.6
MW (Da)
2.44
ALogP
4
HBA
3
HBD
93.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | IC50 | 7.5 | 7.37 | 32.0 | 2 |
| Opioid receptor CHEMBL2094129 | IC50 | 7.3 | 6.84 | 50.0 | 2 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 5.68 | 5.68 | 2094.0 | 1 |
| Kappa-type opioid receptor CHEMBL3614 | IC50 | 4.7 | 4.7 | 19763.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 32.0 | nM | 7.5 | Inhibitory concentration was evaluated against mu opioid receptor by the displac... | 7908696 |
| Opioid receptor | IC50 | = | 50.0 | nM | 7.3 | Affinity for the opioid receptor by displacement of tritiated naloxone from rat ... | 7908696 |
| Mu-type opioid receptor | IC50 | = | 57.0 | nM | 7.24 | Affinity for mu opioid receptor was measured by displacement of tritiated DAMGO ... | 7908696 |
| Opioid receptor | IC50 | = | 420.0 | nM | 6.38 | Affinity for the opioid receptor by displacement of tritiated naloxone from rat ... | 7908696 |
| Delta-type opioid receptor | IC50 | = | 2094.0 | nM | 5.68 | Inhibitory concentration was evaluated against delta opioid receptor by the disp... | 7908696 |
| Kappa-type opioid receptor | IC50 | = | 19763.0 | nM | 4.7 | Inhibitory concentration was evaluated against kappa opioid receptor by displace... | 7908696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7908696 | 10.1021/jm00033a005 | Mus musculus | 4 |
| 7908696 | 10.1021/jm00033a005 | Opioid receptor | 2 |
| 7908696 | 10.1021/jm00033a005 | Mu-type opioid receptor | 2 |
| 7908696 | 10.1021/jm00033a005 | Delta-type opioid receptor | 2 |
| 7908696 | 10.1021/jm00033a005 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine