Compound Detail
CHEMBL5080682
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C=CS(=O)(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
Basic Information
| ChEMBL ID | CHEMBL5080682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDGJCEBGRBEPGS-CPJSRVTESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
5.28
ALogP
4
HBA
1
HBD
79.4
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of SARS-CoV-2 3CL protease using DABCYL-KTSAVLQ-SGFRKME-EDANS as subs... | 34995923 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34995923 | 10.1016/j.ejmech.2021.114046 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine