Compound Detail
CHEMBL5208639
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
COc1cc(Cl)cc2[nH]c(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12
Basic Information
| ChEMBL ID | CHEMBL5208639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIPVFDYMOVSYQI-UVFQYZLESA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
502.0
MW (Da)
3.29
ALogP
5
HBA
4
HBD
136.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.68
IC50 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.68 | 6.25 | 210.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 14.0 | nM | 7.85 | Inhibition of SARS-CoV-2 3CL protease by FRET assay | 34778773 |
| SARS-CoV-2 | EC50 | = | 210.0 | nM | 6.68 | Antiviral activity against SARS-CoV-2 infected in African Green monkey Vero E6 c... | 34778773 |
| SARS-CoV-2 | EC50 | = | 1500.0 | nM | 5.82 | Antiviral activity against SARS-CoV-2 infected in African Green monkey Vero E6 c... | 34778773 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34778773 | 10.1039/D1MD00247C | SARS-CoV-2 | 2 |
| 34778773 | 10.1039/D1MD00247C | Vero C1008 | 2 |
| 34778773 | 10.1039/D1MD00247C | A549 | 2 |
| 34778773 | 10.1039/D1MD00247C | Replicase polyprotein 1ab | 1 |
| 34778773 | 10.1039/D1MD00247C | Cathepsin B | 1 |
| 34778773 | 10.1039/D1MD00247C | Cathepsin S | 1 |
| 34778773 | 10.1039/D1MD00247C | Procathepsin L | 1 |
Data from ChEMBL 36 via Core Engine