Compound Detail
CHEMBL4098778
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Basic Information
| ChEMBL ID | CHEMBL4098778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWFOFMOHDIUVDV-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
413.2
MW (Da)
3.84
ALogP
2
HBA
3
HBD
57.1
PSA (Ų)
0.29
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.96
Ki 1 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.34 | 7.34 | 46.1 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.96 | 6.96 | 109.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 46.08 | nM | 7.34 | Displacement of [3H]-(+)-pentazocine from sigma1 in human MDA-MB-468 cell membra... | 28385503 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 109.1 | nM | 6.96 | Inhibition of human ERG | 28385503 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28385503 | 10.1016/j.bmcl.2017.03.030 | Plasma | 4 |
| 28385503 | 10.1016/j.bmcl.2017.03.030 | Liver | 2 |
| 28385503 | 10.1016/j.bmcl.2017.03.030 | No relevant target | 1 |
| 28385503 | 10.1016/j.bmcl.2017.03.030 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 28385503 | 10.1016/j.bmcl.2017.03.030 | Sigma non-opioid intracellular receptor 1 | 1 |
| 28385503 | 10.1016/j.bmcl.2017.03.030 | MDA-MB-468 | 1 |
Data from ChEMBL 36 via Core Engine