Compound Detail
CHEMBL4169884
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
Basic Information
| ChEMBL ID | CHEMBL4169884 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEEQSZWXUOUXPZ-ZEGFWLDJSA-N |
5
Targets
5
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
3777.3
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 9.59 | 9.59 | 0.3 | 1 |
| Sodium channel protein type 4 subunit alpha CHEMBL2072 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Sodium channel protein type 8 subunit alpha CHEMBL5202 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Sodium channel protein type 10 subunit alpha CHEMBL5451 | IC50 | 6.29 | 6.29 | 509.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 12994.05 | ng.hr.mL-1 | Mus musculus |
| Cmax | 892.0 | nM | Mus musculus |
| MRT | 3.55 | hr | Mus musculus |
| T1/2 | 2.38 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30346167 | 10.1021/acs.jmedchem.8b00736 | Mus musculus | 7 |
| 30346167 | 10.1021/acs.jmedchem.8b00736 | Sodium channel protein type 9 subunit alpha | 1 |
| 30346167 | 10.1021/acs.jmedchem.8b00736 | Sodium channel protein type 4 subunit alpha | 1 |
| 30346167 | 10.1021/acs.jmedchem.8b00736 | Sodium channel protein type 8 subunit alpha | 1 |
| 30346167 | 10.1021/acs.jmedchem.8b00736 | Sodium channel protein type 5 subunit alpha | 1 |
| 30346167 | 10.1021/acs.jmedchem.8b00736 | Sodium channel protein type 10 subunit alpha | 1 |
| 30346167 | 10.1021/acs.jmedchem.8b00736 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine