Compound Detail
CHEMBL4524054
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CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N3)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4524054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPHDULNFTPYUFI-DXFBXFEISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
4107.8
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Sodium channel protein type 4 subunit alpha CHEMBL2072 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha | IC50 | = | 33.0 | nM | 7.48 | Inhibition of human NaV1.7 at -140 mV holding potential by whole-cell patch clam... | 25658507 |
| Sodium channel protein type 4 subunit alpha | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of human NaV1.4 at -140 mV holding potential by whole-cell patch clam... | 25658507 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clam... | 25658507 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25658507 | 10.1021/jm501765v | Sodium channel protein type 5 subunit alpha | 1 |
| 25658507 | 10.1021/jm501765v | Sodium channel protein type 9 subunit alpha | 1 |
| 25658507 | 10.1021/jm501765v | Sodium channel protein type 4 subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine