Compound Detail
CHEMBL5198792
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Basic Information
| ChEMBL ID | CHEMBL5198792 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVWAEFSEWWHXPN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
430.9
MW (Da)
3.36
ALogP
5
HBA
2
HBD
92.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.9 | 6.9 | 126.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 6.03 | 6.03 | 933.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 126.0 | nM | 6.9 | Displacement of [3H]-(+)-pentazocine from Dunkin-Hartley guinea pig brain cortex... | 35016113 |
| Sigma intracellular receptor 2 | Ki | = | 933.0 | nM | 6.03 | Displacement of [3H]-DTG from Sprague-Dawley rat liver Sigma 2 receptor incubate... | 35016113 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35016113 | 10.1016/j.ejmech.2021.114091 | Sigma intracellular receptor 2 | 1 |
| 35016113 | 10.1016/j.ejmech.2021.114091 | Sigma non-opioid intracellular receptor 1 | 1 |
| 35016113 | 10.1016/j.ejmech.2021.114091 | Mu-type opioid receptor | 1 |
| 35016113 | 10.1016/j.ejmech.2021.114091 | Delta-type opioid receptor | 1 |
| 35016113 | 10.1016/j.ejmech.2021.114091 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine