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Compound Detail

CHEMBL5618321

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Cc1cc(NCc2cccc(S(C)(=O)=O)c2)n2nc(C)c(-c3ccc(O)c(F)c3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5618321
Phase Preclinical
Structure Type MOL
InChI Key JSKZFEWUTQFBKG-UHFFFAOYSA-N
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
3.87
ALogP
7
HBA
2
HBD
96.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21FN4O3S
MW 440.50
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.83

Activity Summary

EC50 3 meas. best 5.94
IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 8.4 8.4 4.0 1
rhinovirus A21
CHEMBL612371
 EC50 5.94 5.94 1155.0 1
rhinovirus A16
CHEMBL613769
 EC50 5.87 5.87 1355.0 1
rhinovirus B14
CHEMBL613759
 EC50 5.7 5.7 1977.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4-kinase beta IC50 = 4.0 nM 8.4 Inhibition of Phosphatidylinositol 4-Kinase III beta (unknown origin) preincubat... 39032404
rhinovirus A21 EC50 = 1155.0 nM 5.94 Antiviral activity against Human rhinovirus A21 infected in human H1-HeLa cells ... 39032404
rhinovirus A16 EC50 = 1355.0 nM 5.87 Antiviral activity against Human rhinovirus A16 infected in human H1-HeLa cells ... 39032404
rhinovirus B14 EC50 = 1977.0 nM 5.7 Antiviral activity against Human rhinovirus B14 infected in human H1-HeLa cells ... 39032404

Literature References

PubMed DOI Target Context # Activities
39032404 10.1016/j.ejmech.2024.116690 ADMET 3
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