Compound Detail
CHEMBL5439416
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CNS(=O)(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5439416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPXAJHXCDHFFEC-JWSDNSILSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
1.14
ALogP
6
HBA
4
HBD
156.7
PSA (Ų)
0.34
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 4.41 | 4.41 | 39000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 39000.0 | nM | 4.41 | Inhibition of recombinant hexa-His tagged SARS-COV2 main protease expressed in E... | 37595260 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37595260 | 10.1021/acs.jmedchem.3c00810 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine