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Compound Detail

CHEMBL3818654

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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)C2CC2)OC(C(=O)O)=C[C@@H]1NC(=N)N.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3818654
Phase Preclinical
Structure Type MOL
InChI Key PJACZVKRCAPZRL-ZGVNSRHASA-N
Parent Compound CHEMBL3819741
Active Moiety CHEMBL3819741
2
Targets
32
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
-3.04
ALogP
7
HBA
8
HBD
207.1
PSA (Ų)
0.15
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H26F3N5O9
MW 513.43
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 0.52

Activity Summary

IC50 32 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza A virus
CHEMBL613740
 IC50 8.9 7.4756 1.3 16
Neuraminidase
CHEMBL6135
 IC50 8.62 7.9225 2.4 16

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza A virus IC50 = 1.27 nM 8.9 Antiviral activity against Influenza A virus (A/Aichi/102/2008(H3N2)) infected i... 27095056
Influenza A virus IC50 = 1.34 nM 8.87 Antiviral activity against Influenza A virus (A/Aichi/75/2008(H3N2)) infected in... 27095056
Neuraminidase IC50 = 2.37 nM 8.62 Inhibition of Influenza A virus (A/duck/Tsukuba/28/2005(H6N2)) neuraminidase N2 ... 27095056
Neuraminidase IC50 = 4.49 nM 8.35 Inhibition of Influenza A virus A/duck/Chiba/13/06(H12N5) neuraminidase N5 activ... 27095056
Influenza A virus IC50 = 4.86 nM 8.31 Antiviral activity against Influenza A virus (A/Narita/1/2009(H1N1)) infected in... 27095056
Neuraminidase IC50 = 5.68 nM 8.25 Inhibition of Influenza A virus (A/duck/Tsukuba/20/2007(H8N4)) neuraminidase N4 ... 27095056
Neuraminidase IC50 = 5.7 nM 8.24 Inhibition of Influenza A virus (A/duck/Tsukuba/700/2007(H7N7)) neuraminidase N7... 27095056
Influenza A virus IC50 = 6.04 nM 8.22 Antiviral activity against Influenza A virus (A/California/04/2009(H1N1)) infect... 27095056
Neuraminidase IC50 = 6.35 nM 8.2 Inhibition of Influenza A virus (A/Aichi/102/2008(H3N2)) neuraminidase N2 activi... 27095056
Neuraminidase IC50 = 6.93 nM 8.16 Inhibition of Influenza A virus (A/duck/Tsukuba/394/2005(H5N3)) neuraminidase N3... 27095056
Neuraminidase IC50 = 8.72 nM 8.06 Inhibition of Influenza A virus (A/duck/Tsukuba/67/2005(H1N1)) neuraminidase N1 ... 27095056
Neuraminidase IC50 = 10.96 nM 7.96 Inhibition of Influenza A virus (A/mallard/Hokkaido/24/2009(H5N1)) neuraminidase... 27095056
Neuraminidase IC50 = 11.36 nM 7.95 Inhibition of Influenza A virus (A/duck/Shiga/8/2004(H4N6)) neuraminidase N6 act... 27095056
Influenza A virus IC50 = 11.85 nM 7.93 Antiviral activity against Influenza A virus (A/duck/Tsukuba/28/2005(H6N2)) infe... 27095056
Neuraminidase IC50 = 13.63 nM 7.87 Inhibition of Influenza A virus (A/Aichi/75/2008(H3N2)) neuraminidase N2 activit... 27095056
Neuraminidase IC50 = 13.83 nM 7.86 Inhibition of Influenza A virus A/Yamaguchi/20/06(H1N1) neuraminidase N1 activit... 27095056
Neuraminidase IC50 = 13.9 nM 7.86 Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase N1 V1... 27095056
Influenza A virus IC50 = 24.82 nM 7.61 Antiviral activity against Influenza A virus (A/duck/Shiga/8/2004(H4N6)) infecte... 27095056
Influenza A virus IC50 = 27.65 nM 7.56 Antiviral activity against Influenza A virus A/Yamaguchi/20/06(H1N1) infected in... 27095056
Neuraminidase IC50 = 29.44 nM 7.53 Inhibition of Influenza A virus (A/Narita/1/2009(H1N1)) neuraminidase N1 V149I m... 27095056

Literature References

PubMed DOI Target Context # Activities
27095056 10.1021/acs.jmedchem.5b01863 Neuraminidase 16
27095056 10.1021/acs.jmedchem.5b01863 Influenza A virus 16
27095056 10.1021/acs.jmedchem.5b01863 Sialidase-4 2
27095056 10.1021/acs.jmedchem.5b01863 Sialidase-1 1
27095056 10.1021/acs.jmedchem.5b01863 Sialidase-2 1
27095056 10.1021/acs.jmedchem.5b01863 Sialidase-3 1
27095056 10.1021/acs.jmedchem.5b01863 MDCK 1
27095056 10.1021/acs.jmedchem.5b01863 ADMET 1

Data from ChEMBL 36 via Core Engine