Compound Detail
CHEMBL4580815
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Basic Information
| ChEMBL ID | CHEMBL4580815 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDPRTZGVTOHKRX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
407.9
MW (Da)
5.16
ALogP
5
HBA
2
HBD
71.1
PSA (Ų)
0.57
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SCN8A/SCN1B CHEMBL4523671 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| SCN1A/SCN1B CHEMBL4523668 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| SCN5A/SCN1B CHEMBL4523669 | IC50 | 4.85 | 4.85 | 14200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 155.7 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SCN8A/SCN1B | IC50 | = | 50.0 | nM | 7.3 | Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B... | 31525968 |
| SCN1A/SCN1B | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of recombinant human full length Nav1.1 co-expressed with human SCN1B... | 31525968 |
| SCN5A/SCN1B | IC50 | = | 14200.0 | nM | 4.85 | Inhibition of recombinant human full length Nav1.5 co-expressed with human SCN1B... | 31525968 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31525968 | 10.1021/acs.jmedchem.9b01032 | ADMET | 3 |
| 31525968 | 10.1021/acs.jmedchem.9b01032 | Unchecked | 2 |
| 31525968 | 10.1021/acs.jmedchem.9b01032 | SCN8A/SCN1B | 1 |
| 31525968 | 10.1021/acs.jmedchem.9b01032 | SCN1A/SCN1B | 1 |
| 31525968 | 10.1021/acs.jmedchem.9b01032 | SCN5A/SCN1B | 1 |
| 31525968 | 10.1021/acs.jmedchem.9b01032 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine