Compound Detail
CHEMBL5620152
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COc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)ccnc23)cc1S(=O)(=O)N(C)C
Basic Information
| ChEMBL ID | CHEMBL5620152 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLQSUJCSJVRAOY-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
2.98
ALogP
9
HBA
1
HBD
123.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.76
IC50 1 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4-kinase beta CHEMBL3268 | IC50 | 7.15 | 7.15 | 71.0 | 1 |
| rhinovirus B14 CHEMBL613759 | EC50 | 6.76 | 6.76 | 172.0 | 1 |
| rhinovirus A16 CHEMBL613769 | EC50 | 6.62 | 6.62 | 240.0 | 1 |
| rhinovirus A21 CHEMBL612371 | EC50 | 6.57 | 6.57 | 271.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4-kinase beta | IC50 | = | 71.0 | nM | 7.15 | Inhibition of Phosphatidylinositol 4-Kinase III beta (unknown origin) preincubat... | 39032404 |
| rhinovirus B14 | EC50 | = | 172.0 | nM | 6.76 | Antiviral activity against Human rhinovirus B14 infected in human H1-HeLa cells ... | 39032404 |
| rhinovirus A16 | EC50 | = | 240.0 | nM | 6.62 | Antiviral activity against Human rhinovirus A16 infected in human H1-HeLa cells ... | 39032404 |
| rhinovirus A21 | EC50 | = | 271.0 | nM | 6.57 | Antiviral activity against Human rhinovirus A21 infected in human H1-HeLa cells ... | 39032404 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39032404 | 10.1016/j.ejmech.2024.116690 | ADMET | 5 |
| 39032404 | 10.1016/j.ejmech.2024.116690 | Phosphatidylinositol 4-kinase beta | 1 |
| 39032404 | 10.1016/j.ejmech.2024.116690 | H1-HeLa | 1 |
| 39032404 | 10.1016/j.ejmech.2024.116690 | rhinovirus B14 | 1 |
| 39032404 | 10.1016/j.ejmech.2024.116690 | rhinovirus A16 | 1 |
| 39032404 | 10.1016/j.ejmech.2024.116690 | rhinovirus A21 | 1 |
| 39032404 | 10.1016/j.ejmech.2024.116690 | Phosphatidylinositol 4-kinase alpha | 1 |
Data from ChEMBL 36 via Core Engine