Compound Detail
CHEMBL3906455
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Cc1cc(F)ccc1Oc1cc(C(F)(F)F)ccc1C(=O)Nc1ccn(COP(=O)(O)O)c(=O)c1
Basic Information
| ChEMBL ID | CHEMBL3906455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQDQNNKQTHOQHO-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
8
PK Parameters
8
Publications
0
Known Names
Molecular Properties
516.3
MW (Da)
4.43
ALogP
6
HBA
3
HBD
127.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 10 subunit alpha CHEMBL5451 | IC50 | 7.48 | 7.275 | 33.5 | 2 |
| Sodium channel protein type 10 subunit alpha CHEMBL4017 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2340.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 5860.0 | ng.hr.mL-1 | Mus musculus |
| CL | 17.9 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2382.15 | nM | Mus musculus |
| F | 50.1 | % | Mus musculus |
| T1/2 | 1.3 | hr | Mus musculus |
| T1/2 | 5.56 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 10 subunit alpha | IC50 | = | 33.45 | nM | 7.48 | Inhibition of human Nav1.8 expressed in HEK293 cells at -80 mV holding potential... | 37084597 |
| Sodium channel protein type 10 subunit alpha | IC50 | = | 86.0 | nM | 7.07 | Inhibition of Nav1.8 (unknown origin) | 37084597 |
| Sodium channel protein type 10 subunit alpha | IC50 | = | 330.0 | nM | 6.48 | Electrophysiology Assay: Patch clamp electrophysiology was used to assess the ef... | - |
| Unchecked | IC50 | = | 330.0 | nM | 6.48 | Electrophysiology Assay: Patch clamp electrophysiology was used to assess the ef... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37084597 | 10.1016/j.ejmech.2023.115371 | ADMET | 10 |
| 37084597 | 10.1016/j.ejmech.2023.115371 | Sodium channel protein type 10 subunit alpha | 5 |
| 37084597 | 10.1016/j.ejmech.2023.115371 | Sodium channel protein type 5 subunit alpha | 2 |
| 37084597 | 10.1016/j.ejmech.2023.115371 | Mus musculus | 2 |
| 37084597 | 10.1016/j.ejmech.2023.115371 | Sodium channel protein type 1 subunit alpha | 1 |
| 37084597 | 10.1016/j.ejmech.2023.115371 | Sodium channel protein type 9 subunit alpha | 1 |
| 37084597 | 10.1016/j.ejmech.2023.115371 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 39013072 | 10.1021/acs.jmedchem.4c01044 | Sodium channel protein type 10 subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine