Compound Detail
CHEMBL3318147
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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(N)=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 | CHEMBL3318147 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | VRUSWBLOISBSSJ-ZJDFQAAZSA-N |
10
Targets
12
Activities
2
Assay Types
1
PK Parameters
14
Publications
0
Known Names
Molecular Properties
3825.7
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 9.64
EC50 1 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 9.64 | 8.5233 | 0.2 | 3 |
| Sodium channel protein type 9 subunit alpha CHEMBL3312 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Sodium channel protein type 2 subunit alpha CHEMBL3399 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Rattus norvegicus CHEMBL376 | EC50 | 7.25 | 7.25 | 56.0 | 1 |
| Sodium channel protein type 8 subunit alpha CHEMBL5202 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| Sodium channel protein type 4 subunit alpha CHEMBL2072 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL1940 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Sodium channel protein type 2 subunit alpha CHEMBL4187 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34931831 | 10.1021/acs.jmedchem.1c01570 | Sodium channel protein type 9 subunit alpha | 3 |
| 25026046 | 10.1021/jm500687u | No relevant target | 2 |
| 34931831 | 10.1021/acs.jmedchem.1c01570 | Unchecked | 2 |
| 34931831 | 10.1021/acs.jmedchem.1c01570 | Rattus norvegicus | 2 |
| 25026046 | 10.1021/jm500687u | Sodium channel protein type 9 subunit alpha | 1 |
| 25026046 | 10.1021/jm500687u | Sodium channel protein type 2 subunit alpha | 1 |
| 25026046 | 10.1021/jm500687u | Unchecked | 1 |
| 34931831 | 10.1021/acs.jmedchem.1c01570 | Sodium channel protein type 4 subunit alpha | 1 |
| 34931831 | 10.1021/acs.jmedchem.1c01570 | Sodium channel protein type 8 subunit alpha | 1 |
| 34931831 | 10.1021/acs.jmedchem.1c01570 | Sodium channel protein type 2 subunit alpha | 1 |
| 34931831 | 10.1021/acs.jmedchem.1c01570 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 34931831 | 10.1021/acs.jmedchem.1c01570 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34931831 | 10.1021/acs.jmedchem.1c01570 | Sodium channel protein type 5 subunit alpha | 1 |
| 34931831 | 10.1021/acs.jmedchem.1c01570 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine