Compound Detail
CHEMBL5205787
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CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
Basic Information
| ChEMBL ID | CHEMBL5205787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUOJCIYWLMPKQE-LGGPRVQUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
531.6
MW (Da)
1.48
ALogP
7
HBA
4
HBD
176.6
PSA (Ų)
0.17
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.68 | 6.68 | 209.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 209.0 | nM | 6.68 | Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) c... | 35635946 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35635946 | 10.1016/j.ejmech.2022.114458 | Replicase polyprotein 1ab | 1 |
| 35635946 | 10.1016/j.ejmech.2022.114458 | A549 | 1 |
| 35635946 | 10.1016/j.ejmech.2022.114458 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine