Compound Detail
CHEMBL5398458
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Basic Information
| ChEMBL ID | CHEMBL5398458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUQGOGQMRRNBFF-RGVLZGJSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
4.03
ALogP
6
HBA
1
HBD
84.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Replicase polyprotein 1ab CHEMBL5118 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 55.0 | nM | 7.26 | Inhibition of SARS-CoV-2 main protease | 38394369 |
| Replicase polyprotein 1ab | IC50 | = | 59.0 | nM | 7.23 | Inhibition of SARS-CoV-1 Main Protease | 38394369 |
| Unchecked | IC50 | = | 75.0 | nM | 7.12 | Inhibition of MERS-CoV Main protease | 38394369 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38394369 | 10.1021/acs.jmedchem.3c01543 | Replicase polyprotein 1ab | 2 |
| 38394369 | 10.1021/acs.jmedchem.3c01543 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine