Compound Detail
CHEMBL5203900
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C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
Basic Information
| ChEMBL ID | CHEMBL5203900 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFRWJNPTXOHWGQ-FFXRMZKPSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
594.7
MW (Da)
2.42
ALogP
7
HBA
4
HBD
151.9
PSA (Ų)
0.25
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.72
IC50 1 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | EC50 | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 47.0 | nM | 7.33 | Inhibition of N-terminal His/SUMO tagged recombinant SARS-CoV2 main protease exp... | 35779291 |
| Replicase polyprotein 1ab | EC50 | = | 190.0 | nM | 6.72 | 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 |
Data from ChEMBL 36 via Core Engine