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Compound Detail

CHEMBL3325949

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FC(F)(F)c1ccc2c(c1)nc(C(F)(F)F)n2C[C@@H]1CCCN2CCCC[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3325949
Phase Preclinical
Structure Type MOL
InChI Key BWVZVKXVFZQYJS-SWLSCSKDSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
5.34
ALogP
3
HBA
0
HBD
21.1
PSA (Ų)
0.63
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21F6N3
MW 405.39
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.05

Activity Summary

EC50 3 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coxsackievirus B5
CHEMBL613555
 EC50 4.96 4.96 11000.0 1
Respiratory syncytial virus
CHEMBL612679
 EC50 4.66 4.66 22000.0 1
Yellow fever virus
CHEMBL613731
 EC50 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coxsackievirus B5 EC50 = 11000.0 nM 4.96 Antiviral activity against Coxsackievirus B5 infected in african green monkey Ve... 25082514
Respiratory syncytial virus EC50 = 22000.0 nM 4.66 Antiviral activity against Respiratory syncytial virus infected in african green... 25082514
Yellow fever virus EC50 = 33000.0 nM 4.48 Antiviral activity against Yellow fever virus infected in BHK21 cells assessed a... 25082514

Literature References

PubMed DOI Target Context # Activities
25082514 10.1016/j.bmc.2014.06.043 ADMET 2
25082514 10.1016/j.bmc.2014.06.043 Unchecked 2
25082514 10.1016/j.bmc.2014.06.043 MT4 1
25082514 10.1016/j.bmc.2014.06.043 Human immunodeficiency virus 1 1
25082514 10.1016/j.bmc.2014.06.043 Bovine viral diarrhea virus 1 1
25082514 10.1016/j.bmc.2014.06.043 NON-PROTEIN TARGET 1
25082514 10.1016/j.bmc.2014.06.043 Yellow fever virus 1
25082514 10.1016/j.bmc.2014.06.043 Reovirus sp. 1
25082514 10.1016/j.bmc.2014.06.043 Coxsackievirus B5 1
25082514 10.1016/j.bmc.2014.06.043 Poliovirus 1 1
25082514 10.1016/j.bmc.2014.06.043 Respiratory syncytial virus 1
25082514 10.1016/j.bmc.2014.06.043 Vesicular stomatitis virus 1
25082514 10.1016/j.bmc.2014.06.043 Vaccinia virus 1
25082514 10.1016/j.bmc.2014.06.043 Human alphaherpesvirus 1 1

Data from ChEMBL 36 via Core Engine