Compound Detail
CHEMBL5559530
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CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL5559530 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FILHUBUKGKSYHA-CQJMVLFOSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
705.8
MW (Da)
0.72
ALogP
9
HBA
7
HBD
242.6
PSA (Ų)
0.05
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.07
IC50 1 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV-2 CHEMBL4303835 | EC50 | 9.07 | 9.07 | 0.9 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 6.98 | 6.98 | 105.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV-2 | EC50 | = | 0.86 | nM | 9.07 | Antiviral activity against VSV-S pseudotyped SARS-CoV-2 infected in human Calu-3... | 37981443 |
| SARS-CoV-2 | IC50 | = | 105.0 | nM | 6.98 | Antiviral activity against SARS-CoV-2 WA1/2020 infected in human Calu-3 cells pr... | 37981443 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37981443 | 10.1016/j.ejmech.2023.115923 | SARS-CoV-2 | 2 |
Data from ChEMBL 36 via Core Engine