Compound Detail
CHEMBL5563508
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C=CC(=O)N[C@H](CC(=C)C)C(=O)N1C[C@@H](C(=O)N[C@H](Cc2ccccc2)C(=O)NC)[C@H](c2cccc(C(F)(F)F)c2)C1
Basic Information
| ChEMBL ID | CHEMBL5563508 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZFIFKSMUPPYBR-BKKFENPESA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
584.6
MW (Da)
3.36
ALogP
4
HBA
3
HBD
107.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.7
EC50 1 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Replicase polyprotein 1a CHEMBL3927 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) measure... | 37659195 |
| Replicase polyprotein 1a | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of SARS-CoV MPro transfected in Escherichia coli BL21 (DE3) using Dab... | 37659195 |
| SARS-CoV-2 | EC50 | = | 33000.0 | nM | 4.48 | Antiviral activity against SARS-CoV-2 infected in African green monkey Vero cell... | 37659195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37659195 | 10.1016/j.ejmech.2023.115772 | Replicase polyprotein 1a | 1 |
| 37659195 | 10.1016/j.ejmech.2023.115772 | SARS-CoV-2 | 1 |
| 37659195 | 10.1016/j.ejmech.2023.115772 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine