Compound Detail
CHEMBL5205647
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Basic Information
| ChEMBL ID | CHEMBL5205647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDRXXGMJEJFONZ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
353.5
MW (Da)
2.72
ALogP
3
HBA
2
HBD
58.4
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.03
IC50 1 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 7.03 | 7.03 | 94.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 5.95 | 5.95 | 1125.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.55 | hr | - |
| T1/2 | 4.167 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 94.0 | nM | 7.03 | Displacement of [3H]-(+)-pentazocine from Dunkin-Hartley guinea pig brain cortex... | 35016113 |
| Sigma intracellular receptor 2 | Ki | = | 1125.0 | nM | 5.95 | Displacement of [3H]-DTG from Sprague-Dawley rat liver Sigma 2 receptor incubate... | 35016113 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of human ERG potassium channel expressed in CHO-K1 cells by Qube-auto... | 35016113 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35016113 | 10.1016/j.ejmech.2021.114091 | Unchecked | 3 |
| 35016113 | 10.1016/j.ejmech.2021.114091 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 3 |
| 35016113 | 10.1016/j.ejmech.2021.114091 | Mus musculus | 3 |
| 35016113 | 10.1016/j.ejmech.2021.114091 | ADMET | 2 |
| 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 |
| 35016113 | 10.1016/j.ejmech.2021.114091 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine