Compound Detail
CHEMBL4874639
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Basic Information
| ChEMBL ID | CHEMBL4874639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JROSKNTUYSPHGX-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
274.7
MW (Da)
2.92
ALogP
4
HBA
1
HBD
51.2
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.82
IC50 1 meas. best 6.5
Ki 1 meas. best 5.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 5.67 | 5.67 | 2150.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 4.82 | 4.82 | 15000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 320.0 | nM | 6.5 | Inhibition of SARS-CoV-2 3CL protease using HiyteFluor-488ESATL-QSGLRKAK-(QXL)-N... | 34528437 |
| Replicase polyprotein 1ab | Ki | = | 2150.0 | nM | 5.67 | Binding affinity to SARS-CoV-2 Main protease assessed as inhibition constant | 36169610 |
| SARS-CoV-2 | EC50 | = | 15000.0 | nM | 4.82 | Antiviral activity against SARS-CoV-2 JPN/TY/WK-251 infected in Vero E6 cells af... | 34528437 |
| SARS-CoV-2 | EC50 | = | 15000.0 | nM | 4.82 | Antiviral activity against SARS-CoV-2 WK-521 infected in African green monkey Ve... | 34355175 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34528437 | 10.1021/acs.jmedchem.1c01214 | SARS-CoV-2 | 3 |
| 36169610 | 10.1021/acs.jmedchem.2c01005 | Replicase polyprotein 1ab | 2 |
| 34528437 | 10.1021/acs.jmedchem.1c01214 | Unchecked | 1 |
| 34355175 | 10.1039/D1MD00066G | SARS-CoV-2 | 1 |
| 36169610 | 10.1021/acs.jmedchem.2c01005 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine