Compound Detail
CHEMBL5195798
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COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)CO)cc12
Basic Information
| ChEMBL ID | CHEMBL5195798 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCHQWDODKNPHAO-SNRMKQJTSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
1.28
ALogP
6
HBA
5
HBD
149.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.71
EC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.71 | 7.71 | 19.5 | 2 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.0 | 5.0 | 10100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 19.5 | nM | 7.71 | Inhibition of SARS-CoV-2 3CL protease by FRET assay | 34778773 |
| Replicase polyprotein 1ab | IC50 | = | 19.5 | nM | 7.71 | Inhibition of SARS-CoV-2 3CL protease incubated for 30 mins by FRET assay | 34242027 |
| SARS-CoV-2 | EC50 | = | 10100.0 | nM | 5.0 | Antiviral activity against SARS-CoV-2 infected in Vero E6 cells assessed as redu... | 34242027 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34778773 | 10.1039/D1MD00247C | Vero C1008 | 2 |
| 34778773 | 10.1039/D1MD00247C | A549 | 2 |
| 34778773 | 10.1039/D1MD00247C | Replicase polyprotein 1ab | 1 |
| 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 |
| 34242027 | 10.1021/acs.jmedchem.1c00616 | Cathepsin B | 1 |
| 34242027 | 10.1021/acs.jmedchem.1c00616 | Cathepsin S | 1 |
Data from ChEMBL 36 via Core Engine