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Compound Detail

CHEMBL571108

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CC(=O)c1cccc(-n2cnc3c(Cl)ncnc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL571108
Phase Preclinical
Structure Type MOL
InChI Key VHJZZHRWGKIDIH-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

272.7
MW (Da)
2.67
ALogP
5
HBA
0
HBD
60.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H9ClN4O
MW 272.70
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.39

Activity Summary

EC50 9 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.57 5.242 2700.0 5
Coxsackievirus A24
CHEMBL612777
 EC50 5.57 5.57 2700.0 1
Coxsackievirus B3
CHEMBL613554
 EC50 5.14 5.14 7300.0 1
Coxsackievirus A9
CHEMBL615086
 EC50 5.14 5.14 7300.0 1
Coxsackievirus B4
CHEMBL612320
 EC50 4.54 4.54 28800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 2700.0 nM 5.57 Antiviral activity against Coxsackievirus A16 G10 infected in human MRC5 cells a... 19924996
Coxsackievirus A24 EC50 = 2700.0 nM 5.57 Antiviral activity against Coxsackie virus A24 infected in human MRC5 cells asse... 19924996
NON-PROTEIN TARGET EC50 = 3300.0 nM 5.48 Antiviral activity against Echovirus 9 Hill assessed as reduction of virus-induc... 19924996
NON-PROTEIN TARGET EC50 = 4500.0 nM 5.35 Antiviral activity against Coxsackie virus A21 Coe infected in human MRC5 cells ... 19924996
Coxsackievirus B3 EC50 = 7300.0 nM 5.14 Antiviral activity against Coxsackievirus B3 infected in african green monkey Ve... 19924996
Coxsackievirus A9 EC50 = 7300.0 nM 5.14 Antiviral activity against Coxsackievirus A9 Bozek infected in african green mon... 19924996
NON-PROTEIN TARGET EC50 = 7300.0 nM 5.14 Antiviral activity against Coxsackievirus B3 Nancy infected in african green mon... 22305341
NON-PROTEIN TARGET EC50 = 21600.0 nM 4.67 Antiviral activity against Echovirus 11 Gregory infected in BGM cells assessed a... 22305341
Coxsackievirus B4 EC50 = 28800.0 nM 4.54 Antiviral activity against Coxsackievirus B4 E2 Edwards infected in african gree... 22305341

Literature References

PubMed DOI Target Context # Activities
19924996 10.1021/jm901240p NON-PROTEIN TARGET 6
22305341 10.1016/j.ejmech.2012.01.022 NON-PROTEIN TARGET 5
22305341 10.1016/j.ejmech.2012.01.022 Vero 3
19924996 10.1021/jm901240p Coxsackievirus B3 2
19924996 10.1021/jm901240p Vero 2
19924996 10.1021/jm901240p Coxsackievirus A24 1
19924996 10.1021/jm901240p Coxsackievirus A9 1
19924996 10.1021/jm901240p MRC5 1
19924996 10.1021/jm901240p HeLa 1
19924996 10.1021/jm901240p Poliovirus 1 1
19924996 10.1021/jm901240p rhinovirus A2 1
19924996 10.1021/jm901240p rhinovirus B14 1
22305341 10.1016/j.ejmech.2012.01.022 Poliovirus 1 1
22305341 10.1016/j.ejmech.2012.01.022 Coxsackievirus B4 1
22305341 10.1016/j.ejmech.2012.01.022 rhinovirus B14 1

Data from ChEMBL 36 via Core Engine