Compound Detail
CHEMBL4454760
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CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]3CCCN3C(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL4454760 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJETWCFGSMIKHY-DCMLMJKOSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
4012.9
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 7 subunit alpha CHEMBL3585 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Sodium channel protein type 8 subunit alpha CHEMBL5202 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Sodium channel protein type 2 subunit alpha CHEMBL4187 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Sodium channel protein type 4 subunit alpha CHEMBL2072 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| Sodium channel protein type 1 subunit alpha CHEMBL1845 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 7 subunit alpha | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human Nav1.7 expressed in HEK293 cells by electrophysiology assay | 31012583 |
| Sodium channel protein type 8 subunit alpha | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human Nav1.6 expressed in HEK293 cells by electrophysiology assay | 31012583 |
| Sodium channel protein type 2 subunit alpha | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of human Nav1.2 expressed in HEK293 cells by electrophysiology assay | 31012583 |
| Sodium channel protein type 4 subunit alpha | IC50 | = | 5300.0 | nM | 5.28 | Inhibition of human Nav1.4 expressed in HEK293 cells by electrophysiology assay | 31012583 |
| Sodium channel protein type 1 subunit alpha | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of human Nav1.1 expressed in HEK293 cells by electrophysiology assay | 31012583 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31012583 | 10.1021/acs.jmedchem.8b01906 | Unchecked | 5 |
| 31012583 | 10.1021/acs.jmedchem.8b01906 | Rattus norvegicus | 4 |
| 31012583 | 10.1021/acs.jmedchem.8b01906 | Sodium channel protein type 7 subunit alpha | 1 |
| 31012583 | 10.1021/acs.jmedchem.8b01906 | Sodium channel protein type 1 subunit alpha | 1 |
| 31012583 | 10.1021/acs.jmedchem.8b01906 | Sodium channel protein type 2 subunit alpha | 1 |
| 31012583 | 10.1021/acs.jmedchem.8b01906 | Sodium channel protein type 4 subunit alpha | 1 |
| 31012583 | 10.1021/acs.jmedchem.8b01906 | Sodium channel protein type 5 subunit alpha | 1 |
| 31012583 | 10.1021/acs.jmedchem.8b01906 | Sodium channel protein type 8 subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine