Compound Detail
CHEMBL222769
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Basic Information
| ChEMBL ID | CHEMBL222769 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UICFGOSRHHZBHZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
334.2
MW (Da)
4.87
ALogP
4
HBA
0
HBD
52.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1a CHEMBL3927 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1a | IC50 | = | 63.0 | nM | 7.2 | Inhibition of SARS coronavirus 3C-like protease | 17381079 |
| Unchecked | IC50 | = | 63.0 | nM | 7.2 | Inhibition of SARS-CoV Mpro | 17931870 |
| Replicase polyprotein 1ab | IC50 | = | 63.0 | nM | 7.2 | Inhibition of N terminal his tagged SARS-CoV-2 3CL protease by FRET assay | 26878082 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18407505 | 10.1016/j.bmc.2008.03.059 | Unchecked | 3 |
| 17381079 | 10.1021/jm061425k | Replicase polyprotein 1a | 2 |
| 17931870 | 10.1016/j.bmc.2007.09.034 | Unchecked | 1 |
| 19464175 | 10.1016/j.bmcl.2009.04.114 | Genome polyprotein | 1 |
| 26878082 | 10.1021/acs.jmedchem.5b01461 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine