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Compound Detail

CHEMBL2088468

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O=C(NCCN1CCCCC1)c1cc(F)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2088468
Phase Preclinical
Structure Type MOL
InChI Key VSXLWIDIFZEXHE-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

318.3
MW (Da)
3.06
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18F4N2O
MW 318.31
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.93

Activity Summary

IC50 8 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.43 5.225 370.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.35 5.35 4450.0 2
Influenza A virus
CHEMBL613740
 IC50 4.57 4.57 27030.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 370.0 nM 6.43 Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) hemagglutininin-mediated ... 23059548
NON-PROTEIN TARGET IC50 = 4450.0 nM 5.35 Antiviral activity against influenza A virus H5N1 pseudovirus prepared by transf... 25728024
NON-PROTEIN TARGET IC50 = 4450.0 nM 5.35 Antiviral activity against Influenza A virus A/Thailand/Kan353/2004(H5N1) pseudo... 27153348
Unchecked IC50 = 4450.0 nM 5.35 Antiviral activity against Influenza A virus (A/Thailand/Kan353/2004(H5N1)) co-e... 28651913
Unchecked IC50 = 10580.0 nM 4.98 Inhibition of Influenza A virus (A/Thailand/Kan353/2004(H5N1)) hemagglutinin exp... 28246043
Influenza A virus IC50 = 27030.0 nM 4.57 Antiviral activity against Influenza A virus (A/Thailand/Kan353/2004(H5N1)) asse... 23059548
Influenza A virus IC50 = 27030.0 nM 4.57 Antiviral activity against Influenza A virus H5N1 assessed as reduction in viral... 31559005
Unchecked IC50 = 72000.0 nM 4.14 Inhibition of Influenza A virus (A/Puerto Rico/8/34(H1N1)) neuraminidase activit... 28246043

Literature References

PubMed DOI Target Context # Activities
27153348 10.1016/j.ejmech.2016.04.061 NON-PROTEIN TARGET 3
28246043 10.1016/j.ejmech.2017.02.040 Unchecked 2
28651913 10.1016/j.bmc.2017.06.025 Unchecked 2
23059548 10.1016/j.ejmech.2012.08.041 Influenza A virus 1
23059548 10.1016/j.ejmech.2012.08.041 Unchecked 1
25728024 10.1016/j.ejmech.2015.02.029 NON-PROTEIN TARGET 1
25728024 10.1016/j.ejmech.2015.02.029 MDCK 1
25728024 10.1016/j.ejmech.2015.02.029 Unchecked 1
27153348 10.1016/j.ejmech.2016.04.061 Unchecked 1
28246043 10.1016/j.ejmech.2017.02.040 MDCK 1
28651913 10.1016/j.bmc.2017.06.025 MDCK 1
31559005 10.1039/C8MD00474A Influenza A virus 1

Data from ChEMBL 36 via Core Engine