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Compound Detail

CHEMBL5618764

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COc1ccc(-c2c(C)nn3c(NCc4ccccc4)ccnc23)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5618764
Phase Preclinical
Structure Type MOL
InChI Key VTMLVWBRMCZLKM-UHFFFAOYSA-N
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
4.46
ALogP
5
HBA
1
HBD
51.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19FN4O
MW 362.41
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.61

Activity Summary

EC50 3 meas. best 6.21
IC50 1 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 6.42 6.42 385.0 1
rhinovirus A16
CHEMBL613769
 EC50 6.21 6.21 615.0 1
rhinovirus A21
CHEMBL612371
 EC50 6.15 6.15 713.0 1
rhinovirus B14
CHEMBL613759
 EC50 6.15 6.15 705.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4-kinase beta IC50 = 385.0 nM 6.42 Inhibition of Phosphatidylinositol 4-Kinase III beta (unknown origin) preincubat... 39032404
rhinovirus A16 EC50 = 615.0 nM 6.21 Antiviral activity against Human rhinovirus A16 infected in human H1-HeLa cells ... 39032404
rhinovirus B14 EC50 = 705.0 nM 6.15 Antiviral activity against Human rhinovirus B14 infected in human H1-HeLa cells ... 39032404
rhinovirus A21 EC50 = 713.0 nM 6.15 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 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