Compound Detail
CHEMBL4588728
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CSCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@H](C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc4ccccc4)NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC2=O
Basic Information
| ChEMBL ID | CHEMBL4588728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFBDAHMZXJYZJG-AALCJKKVSA-N |
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
4272.0
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 7 subunit alpha CHEMBL3585 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Sodium channel protein type 9 subunit alpha CHEMBL3312 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Sodium channel protein type 9 subunit alpha CHEMBL3414411 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
| Sodium channel protein type 1 subunit alpha CHEMBL1845 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Sodium channel protein type 2 subunit alpha CHEMBL4187 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Sodium channel protein type 8 subunit alpha CHEMBL5202 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Sodium channel protein type 4 subunit alpha CHEMBL2072 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Sodium channel protein type 3 subunit alpha CHEMBL5163 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Sodium channel protein type 10 subunit alpha CHEMBL5451 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31012583 | 10.1021/acs.jmedchem.8b01906 | Unchecked | 7 |
| 31012583 | 10.1021/acs.jmedchem.8b01906 | Sodium channel protein type 9 subunit alpha | 2 |
| 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 |
| 31012583 | 10.1021/acs.jmedchem.8b01906 | Sodium channel protein type 10 subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine