Compound Detail
CHEMBL3657938
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O=C(NS(=O)(=O)N1CCCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
Basic Information
| ChEMBL ID | CHEMBL3657938 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZPDALRKJRELDR-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
4.37
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 7 subunit alpha CHEMBL3585 | IC50 | 8.66 | 7.73 | 2.2 | 2 |
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.5 | mL.min-1.kg-1 | Homo sapiens |
| CL | 6.2 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 7 subunit alpha | IC50 | = | 2.2 | nM | 8.66 | Displacement of [3H]GX-545 Nav1.7 (unknown origin) expressed in HEK cells by liq... | 33682420 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 4.0 | nM | 8.4 | Radioligand Binding Assay: Radioligand Binding Studies: Saturation experiments. ... | - |
| Sodium channel protein type 7 subunit alpha | IC50 | = | 160.0 | nM | 6.8 | Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 1 hr in prese... | 33682420 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 1 hr in prese... | 33682420 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33682420 | 10.1021/acs.jmedchem.1c00049 | Sodium channel protein type 7 subunit alpha | 3 |
| 33682420 | 10.1021/acs.jmedchem.1c00049 | ADMET | 2 |
| 33682420 | 10.1021/acs.jmedchem.1c00049 | Sodium channel protein type 5 subunit alpha | 1 |
| 33682420 | 10.1021/acs.jmedchem.1c00049 | No relevant target | 1 |
| 33682420 | 10.1021/acs.jmedchem.1c00049 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine