Compound Detail
CHEMBL5201264
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CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@H]1CCNC1=O)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL5201264 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIENCHBZNNMNKG-QOTRURMSSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
499.5
MW (Da)
1.10
ALogP
5
HBA
3
HBD
131.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.03
IC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.89 | 7.535 | 13.0 | 2 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.03 | 5.96 | 940.0 | 2 |
| Replicase polyprotein 1ab CHEMBL4523582 | EC50 | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 13.0 | nM | 7.89 | Inhibition of SARS-CoV-2 MPro | 39106658 |
| Replicase polyprotein 1ab | IC50 | = | 66.0 | nM | 7.18 | Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia c... | 35779291 |
| SARS-CoV-2 | EC50 | = | 940.0 | nM | 6.03 | Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... | 39106658 |
| SARS-CoV-2 | EC50 | = | 1300.0 | nM | 5.89 | Antiviral activity against SARS-CoV2 | 35779291 |
| Replicase polyprotein 1ab | EC50 | = | 3400.0 | nM | 5.47 | Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells... | 35779291 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35779291 | 10.1016/j.ejmech.2022.114570 | Replicase polyprotein 1ab | 2 |
| 35779291 | 10.1016/j.ejmech.2022.114570 | SARS-CoV-2 | 1 |
| 39106658 | 10.1016/j.ejmech.2024.116732 | SARS-CoV-2 | 1 |
| 39106658 | 10.1016/j.ejmech.2024.116732 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine