Compound Detail
CHEMBL4855437
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Basic Information
| ChEMBL ID | CHEMBL4855437 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAQKKRYLSJORGF-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
302.4
MW (Da)
4.04
ALogP
6
HBA
0
HBD
56.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.46
EC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.46 | 7.46 | 34.4 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.08 | 6.06 | 823.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 34.4 | nM | 7.46 | Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Esche... | 35709506 |
| SARS-CoV-2 | EC50 | = | 100.0 | nM | 7.0 | Antiviral activity against SARS-COV 2 infected in human Calu-3 cells assessed as... | 35709506 |
| Unchecked | IC50 | = | 823.0 | nM | 6.08 | Inhibition of Saccharomyces cerevisiae alpha-glucosidase assessed as reduction i... | 33652353 |
| Unchecked | IC50 | = | 923.0 | nM | 6.04 | Inhibition of Escherichia coli beta-glucosidase expressed in Escherichia coli BL... | 33652353 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33652353 | 10.1016/j.ejmech.2021.113322 | Unchecked | 4 |
| 35709506 | 10.1021/acs.jmedchem.2c00636 | Replicase polyprotein 1ab | 2 |
| 35709506 | 10.1021/acs.jmedchem.2c00636 | Calu-3 | 1 |
| 35709506 | 10.1021/acs.jmedchem.2c00636 | Vero 76 | 1 |
| 35709506 | 10.1021/acs.jmedchem.2c00636 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine