Compound Detail
CHEMBL469163
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Basic Information
| ChEMBL ID | CHEMBL469163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRSOERFINQXWJJ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
263.7
MW (Da)
2.96
ALogP
4
HBA
0
HBD
48.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.97
IC50 1 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV-2 CHEMBL4303835 | EC50 | 7.97 | 7.97 | 10.8 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.79 | 6.79 | 164.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV-2 | EC50 | = | 10.8 | nM | 7.97 | Antiviral activity against SARS CoV-2 infected in human Calu-3 cells assessed as... | 39146284 |
| Replicase polyprotein 1ab | IC50 | = | 164.0 | nM | 6.79 | Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3... | 39146284 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18407505 | 10.1016/j.bmc.2008.03.059 | Unchecked | 3 |
| 39146284 | 10.1021/acs.jmedchem.4c00535 | Replicase polyprotein 1ab | 3 |
| 39146284 | 10.1021/acs.jmedchem.4c00535 | ADMET | 2 |
| 39146284 | 10.1021/acs.jmedchem.4c00535 | Unchecked | 1 |
| 39146284 | 10.1021/acs.jmedchem.4c00535 | Calu-3 | 1 |
| 39146284 | 10.1021/acs.jmedchem.4c00535 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine