Compound Detail
CHEMBL5075764
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Basic Information
| ChEMBL ID | CHEMBL5075764 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLYAVYHRKCZVAB-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
453.9
MW (Da)
5.38
ALogP
5
HBA
0
HBD
63.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.12
IC50 2 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.6 | 6.505 | 250.0 | 2 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.12 | 5.035 | 7610.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 250.0 | nM | 6.6 | Inhibition of SARS-CoV-1 3CL protease expressed in Escherichia coli using HiyteF... | 34347470 |
| Unchecked | IC50 | = | 390.0 | nM | 6.41 | Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli using HiyteF... | 34347470 |
| SARS-CoV-2 | EC50 | = | 7610.0 | nM | 5.12 | Antiviral activity against SARS Cov-2 USA_WA1/2020 infected in Vero E6 cells exp... | 34347470 |
| SARS-CoV-2 | EC50 | = | 11140.0 | nM | 4.95 | Antiviral activity against SARS Cov-2 USA_WA1/2020 infected in Vero E6 cells exp... | 34347470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34347470 | 10.1021/acs.jmedchem.1c00598 | Unchecked | 2 |
| 34347470 | 10.1021/acs.jmedchem.1c00598 | SARS-CoV-2 | 2 |
Data from ChEMBL 36 via Core Engine