Compound Detail
CHEMBL4859414
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O=S(=O)(Nc1cccc(F)n1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccccc2)cc1F
Basic Information
| ChEMBL ID | CHEMBL4859414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSTNZILNGXCYBM-APWZRJJASA-N |
2
Targets
7
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
545.5
MW (Da)
5.10
ALogP
5
HBA
1
HBD
71.5
PSA (Ų)
0.33
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 6.39 | 6.275 | 410.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.24 | 6.046 | 570.0 | 5 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 70.0 | 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 | = | 410.0 | nM | 6.39 | Inhibition of human Nav1.5 VSD2 R814A mutant by automated voltage clamp electrop... | 34044121 |
| Unchecked | IC50 | = | 570.0 | nM | 6.24 | Inhibition of human Nav1.5 VSD4 R1631A mutant by automated voltage clamp electro... | 34044121 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 700.0 | nM | 6.16 | Inhibition of human Nav1.5 by automated voltage clamp electrophysiology | 34044121 |
| Unchecked | IC50 | = | 810.0 | nM | 6.09 | Inhibition of human Nav1.5 VSD4 R1625A mutant by automated voltage clamp electro... | 34044121 |
| Unchecked | IC50 | = | 820.0 | nM | 6.09 | Inhibition of human Nav1.5 VSD4 R1628A mutant by automated voltage clamp electro... | 34044121 |
| Unchecked | IC50 | = | 1210.0 | nM | 5.92 | Inhibition of human Nav1.5 VSD4 R1634A mutant by automated voltage clamp electro... | 34044121 |
| Unchecked | IC50 | = | 1290.0 | nM | 5.89 | Inhibition of human Nav1.5 VSD4 R1622A mutant by automated voltage clamp electro... | 34044121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34044121 | 10.1016/j.bmcl.2021.128133 | Unchecked | 5 |
| 34044121 | 10.1016/j.bmcl.2021.128133 | Sodium channel protein type 5 subunit alpha | 2 |
| 34044121 | 10.1016/j.bmcl.2021.128133 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine