Compound Detail
CHEMBL4878333
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)OCc1cccc(F)c1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
Basic Information
| ChEMBL ID | CHEMBL4878333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZMUQIYXGOYLKC-SZMVWBNQSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
421.5
MW (Da)
1.68
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.16
EC50 2 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.16 | 6.8367 | 70.0 | 3 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.28 | 5.28 | 5280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 70.0 | nM | 7.16 | Inhibition of MERS CoV 3C like protease using FAM-SAVLQ/SG-QLX520 as substrate p... | 34865476 |
| Unchecked | IC50 | = | 130.0 | nM | 6.89 | Inhibition of SARS CoV-2 main protease expressed in Escherichia coli BL21 (DE3) ... | 34118724 |
| Unchecked | IC50 | = | 350.0 | nM | 6.46 | Inhibition of SARS CoV-2 3C like protease using FAM-SAVLQ/SG-QLX520 as substrate... | 34865476 |
| SARS-CoV-2 | EC50 | = | 1400.0 | nM | 5.85 | Antiviral activity against SARS-CoV-2 infected in African Green monkey Vero E6 c... | 34118724 |
| Unchecked | EC50 | = | 5280.0 | nM | 5.28 | Inhibition of SARS CoV-2 3C like protease expressed in HEK293T cells transfected... | 34865476 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34865476 | 10.1021/acs.jmedchem.1c01037 | Unchecked | 3 |
| 34118724 | 10.1016/j.ejmech.2021.113584 | SARS-CoV-2 | 2 |
| 34118724 | 10.1016/j.ejmech.2021.113584 | Unchecked | 1 |
| 34118724 | 10.1016/j.ejmech.2021.113584 | Vero C1008 | 1 |
| 34865476 | 10.1021/acs.jmedchem.1c01037 | HEK-293T | 1 |
Data from ChEMBL 36 via Core Engine