Compound Detail
CHEMBL5177381
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CC(C)[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
Basic Information
| ChEMBL ID | CHEMBL5177381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUTDHWCISXZICV-LFBFJMOVSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
577.1
MW (Da)
3.26
ALogP
6
HBA
4
HBD
142.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.2
IC50 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | EC50 | 6.2 | 6.2 | 630.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 160.0 | nM | 6.8 | Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia c... | 35779291 |
| Replicase polyprotein 1ab | EC50 | = | 630.0 | nM | 6.2 | Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells... | 35779291 |
| SARS-CoV-2 | EC50 | = | 3200.0 | nM | 5.5 | Antiviral activity against SARS-Cov2 Delta infected in African green monkey Vero... | 35779291 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35779291 | 10.1016/j.ejmech.2022.114570 | SARS-CoV-2 | 3 |
| 35779291 | 10.1016/j.ejmech.2022.114570 | Replicase polyprotein 1ab | 2 |
| 35779291 | 10.1016/j.ejmech.2022.114570 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine