Compound Detail
CHEMBL5179783
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Basic Information
| ChEMBL ID | CHEMBL5179783 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJXYHRAOHYWWBW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
2.23
ALogP
6
HBA
1
HBD
76.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 7 subunit alpha CHEMBL3585 | IC50 | 5.74 | 5.74 | 1840.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 183.33 | mL.min-1.kg-1 | Homo sapiens |
| CL | 200.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 7 subunit alpha | IC50 | = | 1840.0 | nM | 5.74 | Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for... | 35436748 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of hERG channel by electrophysiology | 35436748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35436748 | 10.1016/j.bmc.2022.116743 | ADMET | 3 |
| 35436748 | 10.1016/j.bmc.2022.116743 | No relevant target | 2 |
| 35436748 | 10.1016/j.bmc.2022.116743 | Sodium channel protein type 7 subunit alpha | 1 |
| 35436748 | 10.1016/j.bmc.2022.116743 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine