Compound Detail
CHEMBL5190394
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CC(C)C[C@H](NC(=O)OC1CCCCC1)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
Basic Information
| ChEMBL ID | CHEMBL5190394 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKLPAOFRFXPMOE-HQLHAZHKSA-M |
| Parent Compound | CHEMBL5222111 |
| Active Moiety | CHEMBL5222111 |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
0.68
ALogP
7
HBA
5
HBD
171.1
PSA (Ų)
0.29
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.16
IC50 3 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Feline infectious peritonitis virus CHEMBL2367270 | EC50 | 7.16 | 7.16 | 70.0 | 1 |
| Middle East respiratory syndrome-related coronavirus CHEMBL4296578 | EC50 | 7.1 | 7.1 | 80.0 | 1 |
| Murine hepatitis virus CHEMBL613733 | EC50 | 7.1 | 7.1 | 80.0 | 1 |
| Middle East respiratory syndrome-related coronavirus CHEMBL4296578 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| SARS-CoV CHEMBL4303836 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Feline infectious peritonitis virus | EC50 | = | 70.0 | nM | 7.16 | Antiviral activity against FIPV by cell based assay | 35604326 |
| Middle East respiratory syndrome-related coronavirus | EC50 | = | 80.0 | nM | 7.1 | Antiviral activity against MERS-CoV by cell based assay | 35604326 |
| Murine hepatitis virus | EC50 | = | 80.0 | nM | 7.1 | Antiviral activity against MHV by cell based assay | 35604326 |
| Middle East respiratory syndrome-related coronavirus | IC50 | = | 150.0 | nM | 6.82 | Antiviral activity against MERS-CoV by enzymatic assay | 35604326 |
| SARS-CoV-2 | IC50 | = | 3500.0 | nM | 5.46 | Antiviral activity against SARS-CoV-2 by enzymatic assay | 35604326 |
| SARS-CoV | IC50 | = | 3800.0 | nM | 5.42 | Antiviral activity against SARS-CoV by enzymatic assay | 35604326 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35604326 | 10.1021/acs.jmedchem.2c00123 | Middle East respiratory syndrome-related coronavirus | 2 |
| 35604326 | 10.1021/acs.jmedchem.2c00123 | SARS-CoV-2 | 2 |
| 35604326 | 10.1021/acs.jmedchem.2c00123 | SARS-CoV | 1 |
| 35604326 | 10.1021/acs.jmedchem.2c00123 | Murine hepatitis virus | 1 |
| 35604326 | 10.1021/acs.jmedchem.2c00123 | Feline infectious peritonitis virus | 1 |
Data from ChEMBL 36 via Core Engine