Compound Detail
CHEMBL5618589
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COc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)ccnc23)cc1S(=O)(=O)Nc1ccccc1F
Basic Information
| ChEMBL ID | CHEMBL5618589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJTNASISQMTWJY-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
595.7
MW (Da)
4.67
ALogP
9
HBA
2
HBD
131.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.18
IC50 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| rhinovirus B14 CHEMBL613759 | EC50 | 7.18 | 7.18 | 66.0 | 1 |
| rhinovirus A16 CHEMBL613769 | EC50 | 7.08 | 7.08 | 84.0 | 1 |
| rhinovirus A21 CHEMBL612371 | EC50 | 7.03 | 7.03 | 94.0 | 1 |
| Phosphatidylinositol 4-kinase beta CHEMBL3268 | IC50 | 6.82 | 6.82 | 153.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| rhinovirus B14 | EC50 | = | 66.0 | nM | 7.18 | Antiviral activity against Human rhinovirus B14 infected in human H1-HeLa cells ... | 39032404 |
| rhinovirus A16 | EC50 | = | 84.0 | nM | 7.08 | Antiviral activity against Human rhinovirus A16 infected in human H1-HeLa cells ... | 39032404 |
| rhinovirus A21 | EC50 | = | 94.0 | nM | 7.03 | Antiviral activity against Human rhinovirus A21 infected in human H1-HeLa cells ... | 39032404 |
| Phosphatidylinositol 4-kinase beta | IC50 | = | 153.0 | nM | 6.82 | Inhibition of Phosphatidylinositol 4-Kinase III beta (unknown origin) preincubat... | 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