Compound Detail
CHEMBL5204064
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Basic Information
| ChEMBL ID | CHEMBL5204064 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYIUKWUUXPIGPN-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
291.4
MW (Da)
2.96
ALogP
6
HBA
1
HBD
67.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.83
EC50 1 meas. best 7.42
Ki 1 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV-2 CHEMBL4303835 | EC50 | 7.42 | 7.42 | 38.3 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 7.07 | 7.07 | 84.4 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.83 | 6.83 | 147.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.3 | 6.3 | 503.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV-2 | EC50 | = | 38.3 | nM | 7.42 | Antiviral activity against SARS-COV 2 infected in human Calu-3 cells assessed as... | 35709506 |
| Replicase polyprotein 1ab | Ki | = | 84.4 | nM | 7.07 | Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Esche... | 35709506 |
| Replicase polyprotein 1ab | IC50 | = | 147.0 | nM | 6.83 | Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Esche... | 35709506 |
| Unchecked | IC50 | = | 503.0 | nM | 6.3 | Inhibition of MERS-CoV -Mpro using Ac-Abu-Tle-Leu-Gln-ACC as substrate incubated... | 35709506 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35709506 | 10.1021/acs.jmedchem.2c00636 | Replicase polyprotein 1ab | 3 |
| 35709506 | 10.1021/acs.jmedchem.2c00636 | Unchecked | 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