Compound Detail
CHEMBL2170213
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Basic Information
| ChEMBL ID | CHEMBL2170213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLUCTGXHNZESMM-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
382.3
MW (Da)
3.86
ALogP
5
HBA
0
HBD
47.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.35
Ki 1 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 8.14 | 8.14 | 7.2 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 7.2 | nM | 8.14 | Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HE... | 22784008 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of human ERG transfected in HEK293 cell membranes by whole cell patch... | 22784008 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22784008 | 10.1021/jm3007323 | Mus musculus | 1 |
| 22784008 | 10.1021/jm3007323 | Liver microsomes | 1 |
| 22784008 | 10.1021/jm3007323 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22784008 | 10.1021/jm3007323 | Unchecked | 1 |
| 22784008 | 10.1021/jm3007323 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine