Compound Detail
CHEMBL5081675
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Basic Information
| ChEMBL ID | CHEMBL5081675 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCLFFPWYAFAVEX-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
443.9
MW (Da)
4.10
ALogP
6
HBA
1
HBD
92.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.42
IC50 2 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.48 | 6.475 | 333.0 | 2 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.42 | 5.375 | 3810.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 333.0 | nM | 6.48 | Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli using HiyteF... | 34347470 |
| Unchecked | IC50 | = | 336.0 | nM | 6.47 | Inhibition of SARS-CoV-1 3CL protease expressed in Escherichia coli using HiyteF... | 34347470 |
| SARS-CoV-2 | EC50 | = | 3810.0 | nM | 5.42 | Antiviral activity against SARS Cov-2 USA_WA1/2020 infected in Vero E6 cells exp... | 34347470 |
| SARS-CoV-2 | EC50 | = | 4650.0 | nM | 5.33 | 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