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

CHEMBL5619521

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
Cc1nn2c(NCc3cccc(S(C)(=O)=O)c3)ccnc2c1-c1ccc(O)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5619521
Phase Preclinical
Structure Type MOL
InChI Key HSPXITSMPCVNQU-UHFFFAOYSA-N
28
Targets
31
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
3.57
ALogP
7
HBA
2
HBD
96.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19FN4O3S
MW 426.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.72

Activity Summary

EC50 30 meas. best 8.3
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
enterovirus D68
CHEMBL613204
 EC50 8.3 8.3 5.0 1
Enterovirus A71
CHEMBL612436
 EC50 8.1 8.1 8.0 1
rhinovirus A21
CHEMBL612371
 EC50 7.14 7.14 72.0 1
rhinovirus A16
CHEMBL613769
 EC50 7.11 7.11 77.0 1
rhinovirus A51
CHEMBL612607
 EC50 7.1 7.1 79.0 1
Coxsackievirus B4
CHEMBL612320
 EC50 7.09 7.09 82.0 1
Coxsackievirus B5
CHEMBL613555
 EC50 7.07 7.07 85.0 1
Coxsackievirus B3
CHEMBL613554
 EC50 7.07 7.07 85.0 1
Coxsackievirus B6
CHEMBL612778
 EC50 6.95 6.95 112.0 1
rhinovirus A98
CHEMBL6066668
 EC50 6.92 6.92 120.0 1
rhinovirus B86
CHEMBL612480
 EC50 6.86 6.86 139.0 1
rhinovirus B91
CHEMBL6066671
 EC50 6.85 6.85 141.0 1
Coxsackievirus B1
CHEMBL612677
 EC50 6.85 6.85 142.0 1
rhinovirus A33
CHEMBL6066665
 EC50 6.81 6.81 156.0 1
Unchecked
CHEMBL612545
 EC50 6.79 6.46 161.0 4
rhinovirus B14
CHEMBL613759
 EC50 6.79 6.79 162.0 1
rhinovirus B27
CHEMBL6066669
 EC50 6.69 6.69 204.0 1
rhinovirus A73
CHEMBL6066667
 EC50 6.58 6.58 262.0 1
rhinovirus B93
CHEMBL6066672
 EC50 6.55 6.55 283.0 1
rhinovirus A63
CHEMBL612478
 EC50 6.53 6.53 293.0 1
rhinovirus A23
CHEMBL6066663
 EC50 6.51 6.51 308.0 1
rhinovirus A45
CHEMBL612464
 EC50 6.41 6.41 391.0 1
Coxsackievirus B2
CHEMBL613202
 EC50 6.39 6.39 407.0 1
rhinovirus A1B
CHEMBL613713
 EC50 6.31 6.31 493.0 1
rhinovirus A68
CHEMBL6066666
 EC50 6.24 6.24 571.0 1
rhinovirus A2
CHEMBL612678
 EC50 6.18 6.18 662.0 1
rhinovirus B37
CHEMBL6066670
 EC50 6.11 6.11 780.0 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
enterovirus D68 EC50 = 5.0 nM 8.3 Antiviral activity against Enterovirus D68 infected in human RD cells assessed a... 39032404
Enterovirus A71 EC50 = 8.0 nM 8.1 Antiviral activity against Enterovirus A71 infected in human RD cells assessed a... 39032404
rhinovirus A21 EC50 = 72.0 nM 7.14 Antiviral activity against Human rhinovirus A21 infected in human H1-HeLa cells ... 39032404
rhinovirus A16 EC50 = 77.0 nM 7.11 Antiviral activity against Human rhinovirus A16 infected in human H1-HeLa cells ... 39032404
rhinovirus A51 EC50 = 79.0 nM 7.1 Antiviral activity against Human rhinovirus A51 infected in human H1-HeLa cells ... 39032404
Coxsackievirus B4 EC50 = 82.0 nM 7.09 Antiviral activity against coxsackievirus B4 infected in human H1-HeLa cells ass... 39032404
Coxsackievirus B5 EC50 = 85.0 nM 7.07 Antiviral activity against coxsackievirus B5 infected in human H1-HeLa cells ass... 39032404
Coxsackievirus B3 EC50 = 85.0 nM 7.07 Antiviral activity against coxsackievirus B3 infected in human H1-HeLa cells ass... 39032404
Coxsackievirus B6 EC50 = 112.0 nM 6.95 Antiviral activity against coxsackievirus B6 infected in human H1-HeLa cells ass... 39032404
rhinovirus A98 EC50 = 120.0 nM 6.92 Antiviral activity against Human rhinovirus A98 infected in human H1-HeLa cells ... 39032404
rhinovirus B86 EC50 = 139.0 nM 6.86 Antiviral activity against Human rhinovirus 86 infected in human H1-HeLa cells a... 39032404
Coxsackievirus B1 EC50 = 142.0 nM 6.85 Antiviral activity against Coxsackievirus B1 infected in human H1-HeLa cells ass... 39032404
rhinovirus B91 EC50 = 141.0 nM 6.85 Antiviral activity against Human rhinovirus B91 infected in human H1-HeLa cells ... 39032404
rhinovirus A33 EC50 = 156.0 nM 6.81 Antiviral activity against Human rhinovirus A33 infected in human H1-HeLa cells ... 39032404
rhinovirus B14 EC50 = 162.0 nM 6.79 Antiviral activity against Human rhinovirus B14 infected in human H1-HeLa cells ... 39032404
Unchecked EC50 = 161.0 nM 6.79 Antiviral activity against Human rhinovirus A100 infected in human H1-HeLa cells... 39032404
rhinovirus B27 EC50 = 204.0 nM 6.69 Antiviral activity against Human rhinovirus B27 infected in human H1-HeLa cells ... 39032404
rhinovirus A73 EC50 = 262.0 nM 6.58 Antiviral activity against Human rhinovirus A73 infected in human H1-HeLa cells ... 39032404
rhinovirus B93 EC50 = 283.0 nM 6.55 Antiviral activity against Human rhinovirus B93 infected in human H1-HeLa cells ... 39032404

Literature References

PubMed DOI Target Context # Activities
39032404 10.1016/j.ejmech.2024.116690 ADMET 32
39032404 10.1016/j.ejmech.2024.116690 Unchecked 4
39032404 10.1016/j.ejmech.2024.116690 rhinovirus B14 3
39032404 10.1016/j.ejmech.2024.116690 rhinovirus A31 1
39032404 10.1016/j.ejmech.2024.116690 Phosphatidylinositol 4-kinase alpha 1
39032404 10.1016/j.ejmech.2024.116690 rhinovirus B37 1
39032404 10.1016/j.ejmech.2024.116690 rhinovirus B27 1
39032404 10.1016/j.ejmech.2024.116690 rhinovirus A98 1
39032404 10.1016/j.ejmech.2024.116690 rhinovirus A73 1
39032404 10.1016/j.ejmech.2024.116690 rhinovirus A68 1
39032404 10.1016/j.ejmech.2024.116690 rhinovirus A63 1
39032404 10.1016/j.ejmech.2024.116690 rhinovirus A51 1
39032404 10.1016/j.ejmech.2024.116690 rhinovirus A45 1
39032404 10.1016/j.ejmech.2024.116690 rhinovirus A33 1
39032404 10.1016/j.ejmech.2024.116690 Phosphatidylinositol 4-kinase beta 1
39032404 10.1016/j.ejmech.2024.116690 rhinovirus A23 1
39032404 10.1016/j.ejmech.2024.116690 rhinovirus A2 1
39032404 10.1016/j.ejmech.2024.116690 rhinovirus A1B 1
39032404 10.1016/j.ejmech.2024.116690 rhinovirus A21 1
39032404 10.1016/j.ejmech.2024.116690 rhinovirus A16 1

Data from ChEMBL 36 via Core Engine