Compound Detail
CHEMBL145422
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Basic Information
| ChEMBL ID | CHEMBL145422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVWALUCLXYLHJN-YBFXNURJSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
459.3
MW (Da)
4.39
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.57 | 7.57 | 26.7 | 1 |
| Sigma 2 receptor CHEMBL613288 | Ki | 7.28 | 7.28 | 52.6 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.49 | 6.49 | 321.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1.71 | nM | 8.77 | Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma recepto... | 7490727 |
| Mu-type opioid receptor | Ki | = | 26.7 | nM | 7.57 | Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1 | 7490727 |
| Sigma 2 receptor | Ki | = | 52.6 | nM | 7.28 | Ability to inhibit [3H](+)-DTG binding to rat liver Sigma receptor type 2 in pre... | 7490727 |
| Delta-type opioid receptor | Ki | = | 321.0 | nM | 6.49 | Ability to inhibit [3H]DADLE binding to rat brain delta receptor | 7490727 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7490727 | 10.1021/jm00024a005 | Sigma 2 receptor | 2 |
| 7490727 | 10.1021/jm00024a005 | Sigma non-opioid intracellular receptor 1 | 1 |
| 7490727 | 10.1021/jm00024a005 | Mu-type opioid receptor | 1 |
| 7490727 | 10.1021/jm00024a005 | Delta-type opioid receptor | 1 |
| 7490727 | 10.1021/jm00024a005 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine