Compound Detail
CHEMBL5182169
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CC(=O)OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1cccc(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL5182169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEPKTDPAERLPET-IHPCNDPISA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
510.0
MW (Da)
2.12
ALogP
7
HBA
3
HBD
139.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.67
IC50 1 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 4.67 | 4.67 | 21500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of SARS-CoV-2 3CL protease incubated for 30 mins by FRET assay | 34242027 |
| SARS-CoV-2 | EC50 | = | 21500.0 | nM | 4.67 | Antiviral activity against SARS-CoV-2 infected in Vero E6 cells assessed as redu... | 34242027 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34242027 | 10.1021/acs.jmedchem.1c00616 | Replicase polyprotein 1ab | 1 |
| 34242027 | 10.1021/acs.jmedchem.1c00616 | Vero C1008 | 1 |
| 34242027 | 10.1021/acs.jmedchem.1c00616 | A549 | 1 |
| 34242027 | 10.1021/acs.jmedchem.1c00616 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine