Compound Detail
CHEMBL2111684
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Basic Information
| ChEMBL ID | CHEMBL2111684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVMTWTZIAIUURI-BCTWRDQXSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
333.4
MW (Da)
3.78
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 8.03 | 8.03 | 9.4 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.41 | 6.41 | 392.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.05 | 6.05 | 889.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 5.7 | 5.7 | 1989.0 | 1 |
| Muscarinic acetylcholine receptor CHEMBL1907609 | Ki | 5.13 | 5.13 | 7400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 9.4 | nM | 8.03 | Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain | 7932540 |
| Mu-type opioid receptor | Ki | = | 392.0 | nM | 6.41 | Inhibition of radioligand [3H]DAMGO binding to rat brain mu receptor | 7932540 |
| Kappa-type opioid receptor | Ki | = | 889.0 | nM | 6.05 | Inhibition of radioligand [3H]U-69593 binding to kappa 1 receptor of guinea pig ... | 7932540 |
| Delta-type opioid receptor | Ki | = | 1989.0 | nM | 5.7 | Inhibition of radioligand [3H]DADLE binding to rat brain delta receptor | 7932540 |
| Muscarinic acetylcholine receptor | Ki | = | 7400.0 | nM | 5.13 | Inhibition of radioligand [3H]NMS binding to muscarinic receptor of rat brain | 7932540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7932540 | 10.1021/jm00045a022 | Sigma non-opioid intracellular receptor 1 | 1 |
| 7932540 | 10.1021/jm00045a022 | Glutamate NMDA receptor | 1 |
| 7932540 | 10.1021/jm00045a022 | Muscarinic acetylcholine receptor | 1 |
| 7932540 | 10.1021/jm00045a022 | Mu-type opioid receptor | 1 |
| 7932540 | 10.1021/jm00045a022 | Delta-type opioid receptor | 1 |
| 7932540 | 10.1021/jm00045a022 | Kappa-type opioid receptor | 1 |
| 7932540 | 10.1021/jm00045a022 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine