Compound Detail
CHEMBL5431413
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CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)Cc3ccc(OC)c(OC)c3)nc2C)ccc1OC
Basic Information
| ChEMBL ID | CHEMBL5431413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBOPUSYCDVECQF-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
533.7
MW (Da)
4.36
ALogP
8
HBA
1
HBD
107.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.41
IC50 1 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| rhinovirus B14 CHEMBL613759 | EC50 | 7.41 | 7.41 | 39.0 | 1 |
| Phosphatidylinositol 4-kinase beta CHEMBL3268 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
| rhinovirus A16 CHEMBL613769 | EC50 | 7.12 | 7.12 | 76.0 | 1 |
| rhinovirus A21 CHEMBL612371 | EC50 | 7.08 | 7.08 | 83.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| rhinovirus B14 | EC50 | = | 39.0 | nM | 7.41 | Antiviral activity against Human rhinovirus 14 infected in human H1-HeLa cells i... | 38389877 |
| Phosphatidylinositol 4-kinase beta | IC50 | = | 72.0 | nM | 7.14 | Inhibition of human recombinant GST tagged P14KIII beta incubated for 10 mins by... | 38389877 |
| rhinovirus A16 | EC50 | = | 76.0 | nM | 7.12 | Antiviral activity against Human rhinovirus 16 infected in human H1-HeLa cells i... | 38389877 |
| rhinovirus A21 | EC50 | = | 83.0 | nM | 7.08 | Antiviral activity against Human rhinovirus A21 infected in human H1-HeLa cells ... | 38389877 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38389877 | 10.1039/d3md00630a | ADMET | 3 |
| 38389877 | 10.1039/d3md00630a | H1-HeLa | 1 |
| 38389877 | 10.1039/d3md00630a | rhinovirus B14 | 1 |
| 38389877 | 10.1039/d3md00630a | rhinovirus A16 | 1 |
| 38389877 | 10.1039/d3md00630a | rhinovirus A21 | 1 |
| 38389877 | 10.1039/d3md00630a | Phosphatidylinositol 4-kinase alpha | 1 |
| 38389877 | 10.1039/d3md00630a | Phosphatidylinositol 4-kinase beta | 1 |
Data from ChEMBL 36 via Core Engine