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Compound Detail

CHEMBL477596

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CN1C=C(/N=N/c2ccc(F)cc2)CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL477596
Phase Preclinical
Structure Type MOL
InChI Key RYCJDTDYJFAPAF-CCEZHUSRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

219.3
MW (Da)
3.48
ALogP
3
HBA
0
HBD
28.0
PSA (Ų)
0.70
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 C12H14FN3
MW 219.26
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.99

Activity Summary

EC50 2 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Respiratory syncytial virus
CHEMBL612679
 EC50 4.52 4.52 30000.0 1
Coxsackievirus B2
CHEMBL613202
 EC50 4.28 4.28 53000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Respiratory syncytial virus EC50 = 30000.0 nM 4.52 Antiviral activity against RSV infected in Vero76 cells assessed as reduction in... 18760610
Coxsackievirus B2 EC50 = 53000.0 nM 4.28 Antiviral activity against CVB2 infected in Vero76 cells assessed as reduction i... 18760610

Literature References

PubMed DOI Target Context # Activities
18760610 10.1016/j.bmc.2008.08.028 ADMET 2
18760610 10.1016/j.bmc.2008.08.028 Vaccinia virus 1
18760610 10.1016/j.bmc.2008.08.028 Vesicular stomatitis virus 1
18760610 10.1016/j.bmc.2008.08.028 MT4 1
18760610 10.1016/j.bmc.2008.08.028 Bovine viral diarrhea virus 1 1
18760610 10.1016/j.bmc.2008.08.028 Yellow fever virus 1
18760610 10.1016/j.bmc.2008.08.028 Vero 1
18760610 10.1016/j.bmc.2008.08.028 Coxsackievirus B2 1
18760610 10.1016/j.bmc.2008.08.028 Respiratory syncytial virus 1
18760610 10.1016/j.bmc.2008.08.028 Poliovirus 1 1
18760610 10.1016/j.bmc.2008.08.028 Human immunodeficiency virus 1 1
20638852 10.1016/j.bmc.2010.06.065 Bovine viral diarrhea virus 1 1

Data from ChEMBL 36 via Core Engine