Compound Detail
CHEMBL5550069
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CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N
Basic Information
| ChEMBL ID | CHEMBL5550069 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDBQQVLCIARPGH-GVDBMIGSSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
426.6
MW (Da)
-0.19
ALogP
5
HBA
5
HBD
168.8
PSA (Ų)
0.11
QED
0
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.98
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV-2 CHEMBL4303835 | EC50 | 4.98 | 4.6867 | 10550.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV-2 | EC50 | = | 10550.0 | nM | 4.98 | Antiviral activity against SARS-CoV-2 infected in human Huh-7 cells assessed as ... | 37981443 |
| SARS-CoV-2 | EC50 | = | 21540.0 | nM | 4.67 | Antiviral activity against SARS-CoV-2 Omicron B.1.351 Beta infected in human Huh... | 37981443 |
| SARS-CoV-2 | EC50 | = | 39290.0 | nM | 4.41 | Inhibition of SARS-CoV-2 pseudovirus entry in human Huh-7 cells preincubated wit... | 37981443 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37981443 | 10.1016/j.ejmech.2023.115923 | SARS-CoV-2 | 3 |
| 37981443 | 10.1016/j.ejmech.2023.115923 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine