Compound Detail
CHEMBL3416897
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CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3416897 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | AUBUMSNTMBSDMK-ZZFUMOBZSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
4047.9
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 6.77 | 6.77 | 170.0 | 2 |
| Sodium channel protein type 4 subunit alpha CHEMBL2072 | IC50 | 5.52 | 5.52 | 3000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha | IC50 | = | 170.0 | nM | 6.77 | Inhibition of human NaV1.7 at -140 mV holding potential by whole-cell patch clam... | 25658507 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 170.0 | nM | 6.77 | Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inward peak cur... | 26890998 |
| Sodium channel protein type 4 subunit alpha | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of human NaV1.4 at -140 mV holding potential by whole-cell patch clam... | 25658507 |
| Sodium channel protein type 4 subunit alpha | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of human Nav1.4 expressed in HEK293 cells assessed as inward peak cur... | 26890998 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25658507 | 10.1021/jm501765v | Sodium channel protein type 9 subunit alpha | 1 |
| 25658507 | 10.1021/jm501765v | Sodium channel protein type 4 subunit alpha | 1 |
| 25658507 | 10.1021/jm501765v | Sodium channel protein type 5 subunit alpha | 1 |
| 26890998 | 10.1021/acs.jmedchem.5b01947 | Sodium channel protein type 9 subunit alpha | 1 |
| 26890998 | 10.1021/acs.jmedchem.5b01947 | Sodium channel protein type 5 subunit alpha | 1 |
| 26890998 | 10.1021/acs.jmedchem.5b01947 | Sodium channel protein type 4 subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine