Compound Detail
CHEMBL4130273
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CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4130273 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJXOKQDAPSDNJV-FCLGRLAJSA-N |
1
Targets
5
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
2550.0
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.58 | 5.77 | 260.0 | 5 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 44100.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 1.367 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 24235.1 | nM | Rattus norvegicus |
| T1/2 | 1.32 | hr | Rattus norvegicus |
| Vd | 0.156 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 260.0 | nM | 6.58 | Inhibition of EGFP-fused MERS-CoV spike protein mediated cell-cell fusion betwee... | 29442512 |
| Unchecked | EC50 | = | 1980.0 | nM | 5.7 | Inhibition of MERS-CoV spike protein Q1020R mutant mediated cell-cell fusion bet... | 29442512 |
| Unchecked | EC50 | = | 2210.0 | nM | 5.66 | Inhibition of MERS-CoV spike protein mediated cell-cell fusion between viral pro... | 29442512 |
| Unchecked | EC50 | = | 3030.0 | nM | 5.52 | Inhibition of MERS-CoV spike protein mediated cell-cell fusion between viral pro... | 29442512 |
| Unchecked | EC50 | = | 4060.0 | nM | 5.39 | Inhibition of MERS-CoV spike protein Q1020H mutant mediated cell-cell fusion bet... | 29442512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29442512 | 10.1021/acs.jmedchem.7b01732 | Unchecked | 11 |
| 29442512 | 10.1021/acs.jmedchem.7b01732 | Rattus norvegicus | 6 |
| 29442512 | 10.1021/acs.jmedchem.7b01732 | Huh-7 | 1 |
| 29442512 | 10.1021/acs.jmedchem.7b01732 | Calu-3 | 1 |
| 29442512 | 10.1021/acs.jmedchem.7b01732 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine