Compound Detail
CHEMBL5175540
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
CC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
Basic Information
| ChEMBL ID | CHEMBL5175540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | COXVPYKZDDKVRF-IKGGRYGDSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
2.16
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.52
IC50 3 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Middle East respiratory syndrome-related coronavirus CHEMBL4296578 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
| Feline infectious peritonitis virus CHEMBL2367270 | EC50 | 7.1 | 7.1 | 80.0 | 1 |
| Middle East respiratory syndrome-related coronavirus CHEMBL4296578 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.72 | 6.72 | 190.0 | 1 |
| Murine hepatitis virus CHEMBL613733 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| SARS-CoV CHEMBL4303836 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Middle East respiratory syndrome-related coronavirus | EC50 | = | 30.0 | nM | 7.52 | Antiviral activity against MERS-CoV by cell based assay | 35604326 |
| Feline infectious peritonitis virus | EC50 | = | 80.0 | nM | 7.1 | Antiviral activity against FIPV by cell based assay | 35604326 |
| Middle East respiratory syndrome-related coronavirus | IC50 | = | 80.0 | nM | 7.1 | Antiviral activity against MERS-CoV by enzymatic assay | 35604326 |
| SARS-CoV-2 | EC50 | = | 190.0 | nM | 6.72 | Antiviral activity against SARS-CoV-2 by cell based assay | 35604326 |
| Murine hepatitis virus | EC50 | = | 200.0 | nM | 6.7 | Antiviral activity against MHV by cell based assay | 35604326 |
| SARS-CoV-2 | IC50 | = | 900.0 | nM | 6.05 | Antiviral activity against SARS-CoV-2 by enzymatic assay | 35604326 |
| SARS-CoV | IC50 | = | 1200.0 | nM | 5.92 | 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