Compound Detail
CHEMBL4849813
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O=S(=O)(Nc1cccc(F)n1)c1cc(F)c(OC2CCN(CC(F)(F)F)CC2c2ccc(F)c(F)c2)cc1F
Basic Information
| ChEMBL ID | CHEMBL4849813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBLYTMOPDJSMFJ-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
11
PK Parameters
8
Publications
0
Known Names
Molecular Properties
581.5
MW (Da)
5.38
ALogP
5
HBA
1
HBD
71.5
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.62
Ki 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 6.62 | 6.495 | 240.0 | 2 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | Ki | 5.7 | 5.7 | 2020.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9303.84 | ng.hr.mL-1 | Mus musculus |
| AUC | 41867.28 | ng.hr.mL-1 | Mus musculus |
| CL | 9.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 7.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 50.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 45.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 1.8 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 5200.0 | nM | Mus musculus |
| F | 45.0 | % | Mus musculus |
| T1/2 | 4.3 | hr | Mus musculus |
| T1/2 | 4.1 | hr | 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 | = | 240.0 | nM | 6.62 | Inhibition of human Nav1.5 by automated voltage clamp electrophysiology | 34044121 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 430.0 | nM | 6.37 | Inhibition of human Nav1.5 by automated voltage clamp electrophysiology | 34044121 |
| Sodium channel protein type 5 subunit alpha | Ki | = | 2020.0 | nM | 5.7 | Displacement of [3H]BNZA from Nav1.5 (unknown origin) | 34044121 |
| Cytochrome P450 2C9 | IC50 | = | 6900.0 | nM | 5.16 | Inhibition of CYP2C9 (unknown origin) | 34044121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34044121 | 10.1016/j.bmcl.2021.128133 | ADMET | 15 |
| 34044121 | 10.1016/j.bmcl.2021.128133 | Sodium channel protein type 5 subunit alpha | 3 |
| 34044121 | 10.1016/j.bmcl.2021.128133 | Unchecked | 2 |
| 34044121 | 10.1016/j.bmcl.2021.128133 | Cytochrome P450 1A2 | 1 |
| 34044121 | 10.1016/j.bmcl.2021.128133 | Cytochrome P450 3A4 | 1 |
| 34044121 | 10.1016/j.bmcl.2021.128133 | Cytochrome P450 2C19 | 1 |
| 34044121 | 10.1016/j.bmcl.2021.128133 | Cytochrome P450 2D6 | 1 |
| 34044121 | 10.1016/j.bmcl.2021.128133 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine