Compound Detail
CHEMBL4100514
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Basic Information
| ChEMBL ID | CHEMBL4100514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLBBJINJWALGGU-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
419.4
MW (Da)
6.08
ALogP
3
HBA
1
HBD
54.9
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL3312 | IC50 | 7.64 | 6.335 | 23.0 | 2 |
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 7.27 | 6.275 | 54.0 | 2 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 62.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 99.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 31.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1666.67 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 54.0 | % | Rattus norvegicus |
| T1/2 | 0.77 | 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 | = | 23.0 | nM | 7.64 | Inhibition of slow inactivated rat NaV1.7 at -20 mV holding potential after 5 mi... | 28684121 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 54.0 | nM | 7.27 | Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV ... | 28684121 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential... | 28684121 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 5300.0 | nM | 5.28 | Inhibition of human NaV1.7 expressed in HEK293 cells at -125 mV holding potentia... | 28684121 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 9400.0 | nM | 5.03 | Inhibition of rat NaV1.7 at -125 mV holding potential yielding 20 to 50% inactiv... | 28684121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28684121 | 10.1016/j.bmcl.2017.06.054 | Rattus norvegicus | 5 |
| 28684121 | 10.1016/j.bmcl.2017.06.054 | Sodium channel protein type 9 subunit alpha | 4 |
| 28684121 | 10.1016/j.bmcl.2017.06.054 | Liver | 2 |
| 28684121 | 10.1016/j.bmcl.2017.06.054 | Sodium channel protein type 5 subunit alpha | 1 |
| 28684121 | 10.1016/j.bmcl.2017.06.054 | Unchecked | 1 |
| 28684121 | 10.1016/j.bmcl.2017.06.054 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine