Compound Detail
CHEMBL5080495
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CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F
Basic Information
| ChEMBL ID | CHEMBL5080495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SREGSGWKZFYIDY-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
543.4
MW (Da)
4.63
ALogP
5
HBA
1
HBD
92.8
PSA (Ų)
0.55
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 7 subunit alpha CHEMBL3585 | IC50 | 8.01 | 7.74 | 9.8 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.7 | 7.7 | 20.0 | 2 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.6 | mL.min-1.kg-1 | Homo sapiens |
| CL | 7.5 | 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 | = | 9.8 | nM | 8.01 | Displacement of [3H]GX-545 Nav1.7 (unknown origin) expressed in HEK cells by liq... | 33682420 |
| Unchecked | IC50 | = | 20.0 | nM | 7.7 | Radioligand Binding Assay: Binding of this radioligand was preformed in 5 mL bor... | - |
| Unchecked | IC50 | = | 20.0 | nM | 7.7 | Radioligand Binding Assay (EP) (In vitro Assay): Radioligand Binding Studies: Sa... | - |
| Sodium channel protein type 7 subunit alpha | IC50 | = | 34.0 | nM | 7.47 | Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 1 hr in prese... | 33682420 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 6400.0 | nM | 5.19 | 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