Compound Detail
CHEMBL5532456
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CS(=O)(=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 | CHEMBL5532456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTHVOFMYRRNGPA-ACRUOGEOSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
644.8
MW (Da)
0.14
ALogP
9
HBA
7
HBD
239.3
PSA (Ų)
0.05
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.81
IC50 2 meas. best 8.72
Ki 1 meas. best 8.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 8.81 | 8.42 | 1.6 | 2 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 8.72 | 8.72 | 1.9 | 2 |
| Transmembrane protease serine 6 CHEMBL1795139 | Ki | 8.58 | 8.58 | 2.6 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 8.55 | 8.55 | 2.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 1.56 | nM | 8.81 | Cellular Assay-Influenza Virus Replication PR8 and X31 in Calu-3 Human Bronchial... | - |
| SARS-CoV-2 | IC50 | = | 1.9 | nM | 8.72 | Antiviral activity against SARS-CoV-2 B.1.1.7 infected in human Calu-3 cells ass... | 38160620 |
| SARS-CoV-2 | IC50 | = | 1.9 | nM | 8.72 | Antiviral activity against SARS-CoV-2 Omicron B.1.351 Beta infected in human Cal... | 38160620 |
| Transmembrane protease serine 6 | Ki | = | 2.63 | nM | 8.58 | Matriptase Inhibition: Enzymatic assays and Ki determination were performed at r... | - |
| SARS-CoV-2 | EC50 | = | 2.8 | nM | 8.55 | Antiviral activity against VSV-S pseudotyped SARS-CoV-2 infected in human Calu-3... | 37981443 |
| Unchecked | EC50 | = | 9.33 | nM | 8.03 | Cellular Assay-Influenza Virus Replication PR8 and X31 in Calu-3 Human Bronchial... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38160620 | 10.1016/j.ejmech.2023.116069 | SARS-CoV-2 | 2 |
| 37981443 | 10.1016/j.ejmech.2023.115923 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine