Compound Detail
CHEMBL5172924
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CC(=O)N(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(F)cccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL5172924 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHTIOEZRKRNJIB-KSSFIOAISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
1.47
ALogP
4
HBA
4
HBD
123.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.48 | 6.48 | 332.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 332.0 | nM | 6.48 | Inhibition of recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia... | 36229406 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36229406 | 10.1021/acs.jmedchem.2c01081 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine