Compound Detail
CHEMBL5631689
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Basic Information
| ChEMBL ID | CHEMBL5631689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQECEJYPECALPC-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
2.22
ALogP
5
HBA
2
HBD
104.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
EC50 1 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.4 | 6.375 | 40.0 | 2 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.14 | 6.14 | 720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 40.0 | nM | 7.4 | Inhibition of recombinant full length SARS-CoV-2 main protease expressed in Esch... | 37633203 |
| SARS-CoV-2 | EC50 | = | 720.0 | nM | 6.14 | Antiviral activity against SARS-CoV-2 (nCoV-2019BetaCoV/Wuhan/WIV04/2019) infect... | 37633203 |
| Replicase polyprotein 1ab | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main prot... | 37633203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37633203 | 10.1016/j.ejmech.2023.115720 | Replicase polyprotein 1ab | 2 |
| 37633203 | 10.1016/j.ejmech.2023.115720 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine