Compound Detail
CHEMBL5190756
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CC(C)C[C@H](NC(=O)c1cc2c(OC(F)(F)F)cccc2[nH]1)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O
Basic Information
| ChEMBL ID | CHEMBL5190756 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCDZYLKQOXGNEL-MPGHIAIKSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
507.5
MW (Da)
3.14
ALogP
5
HBA
4
HBD
136.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.46
IC50 1 meas. best 7.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.86 | 7.86 | 13.7 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.46 | 6.02 | 350.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 13.7 | nM | 7.86 | Inhibition of SARS-CoV-2 3CL protease by FRET assay | 34778773 |
| SARS-CoV-2 | EC50 | = | 350.0 | nM | 6.46 | Antiviral activity against SARS-CoV-2 infected in African Green monkey Vero E6 c... | 34778773 |
| SARS-CoV-2 | EC50 | = | 2600.0 | nM | 5.58 | 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