Compound Detail
CHEMBL5557224
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CC(=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 | CHEMBL5557224 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWUOOSJKTRFWDJ-FKBYEOEOSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
608.7
MW (Da)
0.72
ALogP
8
HBA
7
HBD
222.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.28
IC50 1 meas. best 7.28
Ki 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transmembrane protease serine 6 CHEMBL1795139 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 9.28 | 9.28 | 0.5 | 1 |
| Unchecked CHEMBL612545 | EC50 | 8.64 | 8.055 | 2.3 | 2 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transmembrane protease serine 6 | Ki | = | 0.506 | nM | 9.3 | Matriptase Inhibition: Enzymatic assays and Ki determination were performed at r... | - |
| SARS-CoV-2 | EC50 | = | 0.53 | nM | 9.28 | Antiviral activity against VSV-S pseudotyped SARS-CoV-2 infected in human Calu-3... | 37981443 |
| Unchecked | EC50 | = | 2.28 | nM | 8.64 | Cellular Assay-Influenza Virus Replication PR8 and X31 in Calu-3 Human Bronchial... | - |
| Unchecked | EC50 | = | 34.0 | nM | 7.47 | Cellular Assay-Influenza Virus Replication PR8 and X31 in Calu-3 Human Bronchial... | - |
| SARS-CoV-2 | IC50 | = | 52.0 | nM | 7.28 | 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