Compound Detail
CHEMBL5542652
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CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)OC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL5542652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULWDROLIWUHWAE-JZHBTDALSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
638.7
MW (Da)
3.12
ALogP
7
HBA
4
HBD
151.9
PSA (Ų)
0.18
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.22 | 6.485 | 60.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 60.0 | nM | 7.22 | Inhibition of C-terminal His-tagged SARS-CoV-2 PLpro BetaCoV/Wuhan/WIV04/2019 ex... | 38967785 |
| Replicase polyprotein 1ab | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of SARS-CoV-2 main protease by FRET assay | 38967785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38967785 | 10.1021/acs.jmedchem.4c00384 | Replicase polyprotein 1ab | 2 |
Data from ChEMBL 36 via Core Engine