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Compound Detail

CHEMBL3040167

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CC1(C)N=C(N)N=C(N)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3040167
Phase Preclinical
Structure Type MOL
InChI Key DYANVCUAEVBZKX-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

353.3
MW (Da)
2.91
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13F6N5
MW 353.27
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.52

Activity Summary

EC50 4 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Respiratory syncytial virus
CHEMBL612679
 EC50 6.57 6.57 270.0 1
Unchecked
CHEMBL612545
 EC50 6.1 5.27 800.0 2
Influenza B virus
CHEMBL613129
 EC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Respiratory syncytial virus EC50 = 270.0 nM 6.57 Antiviral activity against Respiratory syncytial virus infected in human HeLa ce... 28477572
Unchecked EC50 = 800.0 nM 6.1 Antiviral activity against Influenza B virus B/Ned/537/05 infected in MDCK cells... 28477572
Influenza B virus EC50 = 1800.0 nM 5.75 Antiviral activity against Influenza B virus B/Ned/537/05 infected in MDCK cells... 28477572
Unchecked EC50 = 36000.0 nM 4.44 Antiviral activity against Influenza A virus A/Virginia/ATCC3/2009(H1N1) infecte... 28477572

Literature References

PubMed DOI Target Context # Activities
28477572 10.1016/j.ejmech.2017.04.070 Unchecked 3
28477572 10.1016/j.ejmech.2017.04.070 Influenza A virus 2
28477572 10.1016/j.ejmech.2017.04.070 MDCK 2
28477572 10.1016/j.ejmech.2017.04.070 Coxsackievirus B4 2
28477572 10.1016/j.ejmech.2017.04.070 Influenza B virus 1
28477572 10.1016/j.ejmech.2017.04.070 Vesicular stomatitis virus 1
28477572 10.1016/j.ejmech.2017.04.070 HeLa 1
28477572 10.1016/j.ejmech.2017.04.070 Human respirovirus 3 1
28477572 10.1016/j.ejmech.2017.04.070 Mammalian orthoreovirus 1 1
28477572 10.1016/j.ejmech.2017.04.070 Sindbis virus 1
28477572 10.1016/j.ejmech.2017.04.070 Punta Toro virus 1
28477572 10.1016/j.ejmech.2017.04.070 Yellow fever virus 1
28477572 10.1016/j.ejmech.2017.04.070 Vero 1
28477572 10.1016/j.ejmech.2017.04.070 Respiratory syncytial virus 1

Data from ChEMBL 36 via Core Engine