Compound Detail
CHEMBL4850129
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O=S(=O)(Nc1cccc(F)n1)c1cnc(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccc(F)c(F)c2)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL4850129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAVZDBYAMUDVSA-BEFAXECRSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
564.5
MW (Da)
4.63
ALogP
6
HBA
1
HBD
84.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 5.81 | 5.81 | 1550.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.4 | mL.min-1.kg-1 | Homo sapiens |
| CL | 63.0 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 5 subunit alpha | IC50 | = | 1550.0 | nM | 5.81 | Inhibition of human Nav1.5 by automated voltage clamp electrophysiology | 34044121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34044121 | 10.1016/j.bmcl.2021.128133 | ADMET | 2 |
| 34044121 | 10.1016/j.bmcl.2021.128133 | Sodium channel protein type 5 subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine