Compound Detail
CHEMBL3318132
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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](N)Cc3ccc(O)cc3)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](Cc3c[nH]c4ccccc34)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](Cc1c[nH]c4ccccc14)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 | CHEMBL3318132 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | XOAUGYVLRSCGBG-ZJDFQAAZSA-N |
9
Targets
13
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
3826.7
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 13 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 9.52 | 9.0133 | 0.3 | 3 |
| Sodium channel protein type 7 subunit alpha CHEMBL3585 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Sodium channel protein type 1 subunit alpha CHEMBL1845 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Sodium channel protein type 3 subunit alpha CHEMBL5163 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Sodium channel protein type 4 subunit alpha CHEMBL2072 | IC50 | 7.52 | 7.31 | 30.0 | 2 |
| Sodium channel protein type 8 subunit alpha CHEMBL5202 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Sodium channel protein type 2 subunit alpha CHEMBL4187 | IC50 | 7.1 | 7.1 | 79.0 | 1 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 7.05 | 6.725 | 90.0 | 2 |
| Sodium channel protein type 2 subunit alpha CHEMBL3399 | IC50 | 6.98 | 6.98 | 105.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31012583 | 10.1021/acs.jmedchem.8b01906 | Unchecked | 6 |
| 30139550 | 10.1016/j.bmcl.2018.08.007 | Unchecked | 6 |
| 31012583 | 10.1021/acs.jmedchem.8b01906 | Rattus norvegicus | 4 |
| 25026046 | 10.1021/jm500687u | Sodium channel protein type 9 subunit alpha | 2 |
| 25026046 | 10.1021/jm500687u | No relevant target | 2 |
| 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 |
| 25026046 | 10.1021/jm500687u | Unchecked | 1 |
| 30139550 | 10.1016/j.bmcl.2018.08.007 | Sodium channel protein type 9 subunit alpha | 1 |
| 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 3 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 |
| 25026046 | 10.1021/jm500687u | Sodium channel protein type 2 subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine