Compound Detail
CHEMBL5433349
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[2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C(C)(C)Sc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5433349 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFQUTFRPWQDRIQ-VKULXEKBSA-N |
| Parent Compound | CHEMBL5426970 |
| Active Moiety | CHEMBL5426970 |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
2.91
ALogP
6
HBA
3
HBD
113.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.52
EC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV-2 CHEMBL4303835 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Feline infectious peritonitis virus CHEMBL2367270 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV-2 | EC50 | = | 11.0 | nM | 7.96 | Antiviral activity against SARS-CoV-2 Wuhan-HU-1 infected in HEK293T cells asses... | 37080108 |
| Procathepsin L | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human Cathepsin L | 37080108 |
| Unchecked | IC50 | = | 60.0 | nM | 7.22 | Inhibition of MERS-CoV 3CLpro using FAM-SAVLQ as substrate preincubated with enz... | 37080108 |
| Feline infectious peritonitis virus | EC50 | = | 100.0 | nM | 7.0 | Antiviral activity against FIPV 1146 infected in CRFK cells assessed as inhibiti... | 37080108 |
| Replicase polyprotein 1ab | IC50 | = | 200.0 | nM | 6.7 | Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAV... | 37080108 |
| Cathepsin B | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of human Cathepsin B | 37080108 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37080108 | 10.1016/j.ejmech.2023.115376 | SARS-CoV-2 | 1 |
| 37080108 | 10.1016/j.ejmech.2023.115376 | Replicase polyprotein 1ab | 1 |
| 37080108 | 10.1016/j.ejmech.2023.115376 | Unchecked | 1 |
| 37080108 | 10.1016/j.ejmech.2023.115376 | HEK-293T | 1 |
| 37080108 | 10.1016/j.ejmech.2023.115376 | ADMET | 1 |
| 37080108 | 10.1016/j.ejmech.2023.115376 | Feline infectious peritonitis virus | 1 |
| 37080108 | 10.1016/j.ejmech.2023.115376 | Prothrombin | 1 |
| 37080108 | 10.1016/j.ejmech.2023.115376 | Chymotrypsin | 1 |
| 37080108 | 10.1016/j.ejmech.2023.115376 | Neutrophil elastase | 1 |
| 37080108 | 10.1016/j.ejmech.2023.115376 | Cathepsin B | 1 |
| 37080108 | 10.1016/j.ejmech.2023.115376 | Cathepsin D | 1 |
| 37080108 | 10.1016/j.ejmech.2023.115376 | Cathepsin G | 1 |
| 37080108 | 10.1016/j.ejmech.2023.115376 | Procathepsin L | 1 |
Data from ChEMBL 36 via Core Engine