Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5619947

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(-c2c(C)nn3c(NCc4ccc(S(C)(=O)=O)cc4)ccnc23)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5619947
Phase Preclinical
Structure Type MOL
InChI Key FBDDPPWYCYMGGB-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
1
HBD
85.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
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 -1.76

Activity Summary

EC50 3 meas. best 6.18
IC50 1 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 6.38 6.38 417.0 1
rhinovirus A21
CHEMBL612371
 EC50 6.18 6.18 659.0 1
rhinovirus A16
CHEMBL613769
 EC50 6.18 6.18 660.0 1
rhinovirus B14
CHEMBL613759
 EC50 6.12 6.12 765.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4-kinase beta IC50 = 417.0 nM 6.38 Inhibition of Phosphatidylinositol 4-Kinase III beta (unknown origin) preincubat... 39032404
rhinovirus A16 EC50 = 660.0 nM 6.18 Antiviral activity against Human rhinovirus A16 infected in human H1-HeLa cells ... 39032404
rhinovirus A21 EC50 = 659.0 nM 6.18 Antiviral activity against Human rhinovirus A21 infected in human H1-HeLa cells ... 39032404
rhinovirus B14 EC50 = 765.0 nM 6.12 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