Compound Detail
CHEMBL5197891
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Basic Information
| ChEMBL ID | CHEMBL5197891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IONDHPFUSSUCRQ-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
4.78
ALogP
5
HBA
0
HBD
42.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.05
Ki 1 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 7.29 | 7.29 | 51.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.05 | 7.05 | 88.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Ki | = | 51.0 | nM | 7.29 | Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Esche... | 35709506 |
| Replicase polyprotein 1ab | IC50 | = | 88.9 | nM | 7.05 | Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Esche... | 35709506 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35709506 | 10.1021/acs.jmedchem.2c00636 | Replicase polyprotein 1ab | 3 |
| 35709506 | 10.1021/acs.jmedchem.2c00636 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine