Compound Detail
CHEMBL3798320
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CC(C)(O)CC(=O)N1C[C@H]2CN(c3cccc4c3cnn4-c3ccccc3F)C(=O)[C@H]2C1
Basic Information
| ChEMBL ID | CHEMBL3798320 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLXGMHWKXRLKHB-RDJZCZTQSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
10
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
2.75
ALogP
5
HBA
1
HBD
78.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 6.47 | 5.94 | 340.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 43.33 | mL.min-1.kg-1 | Homo sapiens |
| CL | 46.67 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 55.0 | % | Rattus norvegicus |
| T1/2 | 1.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha | IC50 | = | 340.0 | nM | 6.47 | Inhibition of human Nav1.7 expressed in HEK293F cells measured at -65 mV holding... | 27015369 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated f... | 27015369 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27015369 | 10.1021/acs.jmedchem.6b00063 | Rattus norvegicus | 6 |
| 27015369 | 10.1021/acs.jmedchem.6b00063 | Plasma | 5 |
| 27015369 | 10.1021/acs.jmedchem.6b00063 | Sodium channel protein type 9 subunit alpha | 3 |
| 27015369 | 10.1021/acs.jmedchem.6b00063 | Liver microsome | 2 |
| 27015369 | 10.1021/acs.jmedchem.6b00063 | Sodium channel protein type 5 subunit alpha | 1 |
| 27015369 | 10.1021/acs.jmedchem.6b00063 | MDCK | 1 |
| 27015369 | 10.1021/acs.jmedchem.6b00063 | ADMET | 1 |
| 27015369 | 10.1021/acs.jmedchem.6b00063 | Sodium channel protein type 2 subunit alpha | 1 |
| 27015369 | 10.1021/acs.jmedchem.6b00063 | Sodium channel protein type 3 subunit alpha | 1 |
| 27015369 | 10.1021/acs.jmedchem.6b00063 | Sodium channel protein type 8 subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine