Compound Detail
CHEMBL3657855
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O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
Basic Information
| ChEMBL ID | CHEMBL3657855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTCBNPULJWGSML-UHFFFAOYSA-N |
11
Targets
23
Activities
2
Assay Types
18
PK Parameters
20
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
3.98
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 22 meas. best 9.4
EC50 1 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 7 subunit alpha CHEMBL3585 | IC50 | 9.4 | 8.7675 | 0.4 | 4 |
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 9.4 | 9.225 | 0.4 | 4 |
| Sodium channel protein type 9 subunit alpha/beta-1/beta-2 CHEMBL4630765 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Sodium channel protein type 4 subunit alpha CHEMBL2072 | IC50 | 8.07 | 8.07 | 8.5 | 1 |
| Sodium channel protein type 1 subunit alpha CHEMBL1845 | IC50 | 7.97 | 7.965 | 10.6 | 2 |
| Sodium channel protein type 1 subunit alpha/beta-1/beta-2 CHEMBL4630760 | IC50 | 7.97 | 7.97 | 10.6 | 1 |
| Sodium channel protein type 2 subunit alpha CHEMBL4187 | IC50 | 7.72 | 7.71 | 18.9 | 2 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 7.31 | 6.9875 | 49.0 | 4 |
| Sodium channel protein type 5 subunit alpha/beta-1/beta-2 CHEMBL4630763 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| Sodium channel protein type 8 subunit alpha CHEMBL5202 | IC50 | 6.32 | 6.32 | 480.0 | 2 |
| Mus musculus CHEMBL375 | EC50 | 5.77 | 5.77 | 1700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 11.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 23.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 7.8 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 18.0 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 5.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 2.3 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 34.0 | % | Rattus norvegicus |
| F | 50.0 | % | Canis lupus familiaris |
| F | 30.0 | % | Macaca fascicularis |
| Fu | 0.00025 | - | Homo sapiens |
| Fu | 0.00013 | - | Rattus norvegicus |
| Fu | 5e-05 | - | Canis lupus familiaris |
| Fu | 0.00025 | - | Macaca fascicularis |
| T1/2 | 0.95 | hr | Rattus norvegicus |
| T1/2 | 5.5 | hr | Canis lupus familiaris |
| T1/2 | 1.6 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine