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Compound Detail

CHEMBL473062

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C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@](C)(CCC)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL473062
Phase Preclinical
Structure Type MOL
InChI Key UUVKABIGWGMYCE-FLMGFEAJSA-N
5
Targets
45
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
1.70
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H30N2O4
MW 326.44
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 0.87

Activity Summary

IC50 42 meas. best 9.8
Ki 3 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL3377
 Ki 9.85 9.85 0.1 1
Influenza A virus
CHEMBL613740
 IC50 9.8 8.9141 0.2 41
Unchecked
CHEMBL612545
 Ki 9.7 9.7 0.2 1
Neuraminidase
CHEMBL6135
 Ki 9.68 9.68 0.2 1
Human respirovirus 1
CHEMBL612680
 IC50 4.85 4.85 14100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase Ki = 0.14 nM 9.85 Inhibition of influenza B/Memphis/3/89 neuraminidase 18242993
Influenza A virus IC50 = 0.16 nM 9.8 Antiviral activity against influenza A (A/Washington/10/2008 (H1N1)) virus after... 20585136
Influenza A virus IC50 = 0.18 nM 9.74 Antiviral activity against influenza A (A/North Carolina/02/2009 (H1N1)) virus a... 20585136
Unchecked Ki = 0.2 nM 9.7 Inhibition of Influenza A virus sialidase N2 23017008
Neuraminidase Ki = 0.21 nM 9.68 Inhibition of influenza A/N1/PR/8/34 neuraminidase 18242993
Influenza A virus IC50 = 0.27 nM 9.57 Antiviral activity against influenza A (A/Singapore/91/2009 (H1N1)) virus after ... 20585136
Influenza A virus IC50 = 0.35 nM 9.46 Antiviral activity against influenza A (A/Washington/29/2009 (H1N1)) virus after... 20585136
Influenza A virus IC50 = 0.43 nM 9.37 Antiviral activity against influenza A (A/New York/18/2009 (H1N1)) virus after 3... 20585136
Influenza A virus IC50 = 0.46 nM 9.34 Antiviral activity against influenza A (A/Singapore/91/2009 (H1N1)) virus after ... 20585136
Influenza A virus IC50 = 0.51 nM 9.29 Antiviral activity against influenza A (A/Washington/10/2008 (H1N1)) virus after... 20585136
Influenza A virus IC50 = 0.51 nM 9.29 Antiviral activity against influenza A (A/North Carolina/02/2009 (H1N1)) virus a... 20585136
Influenza A virus IC50 = 0.53 nM 9.28 Antiviral activity against influenza A (A/Washington/29/2009 (H1N1)) virus after... 20585136
Influenza A virus IC50 = 0.74 nM 9.13 Antiviral activity against influenza A (A/New York/18/2009 (H1N1)) virus after 3... 20585136
Influenza A virus IC50 = 0.74 nM 9.13 Antiviral activity against Influenza A virus (A/Washington/01/2007 (H3N2)) measu... 20194700
Influenza A virus IC50 = 0.75 nM 9.12 Antiviral activity against influenza A (A/North Carolina/02/2009 (H1N1)) virus a... 20585136
Influenza A virus IC50 = 0.84 nM 9.08 Antiviral activity against influenza A (A/North Carolina/01/2009 (H1N1)) virus h... 20585136
Influenza A virus IC50 = 0.9 nM 9.05 Antiviral activity against influenza A (A/New York/18/2009 (H1N1)) virus after 1... 20585136
Influenza A virus IC50 = 0.91 nM 9.04 Antiviral activity against influenza A (A/Osaka/180/2009 (H1N1)) virus harboring... 20585136
Influenza A virus IC50 = 1.0 nM 9.0 Antiviral activity against influenza A (A/Montana/02/2009 (H1N1)) virus harborin... 20585136
Influenza A virus IC50 = 1.03 nM 8.99 Antiviral activity against influenza A (A/Washington/10/2008 (H1N1)) virus after... 20585136

Literature References

PubMed DOI Target Context # Activities
20585136 10.1128/aac.00581-10 Influenza A virus 60
20194700 10.1128/aac.01608-09 Influenza A virus 9
18242993 10.1016/j.bmcl.2008.01.048 Neuraminidase 2
19112024 10.1016/j.bmc.2008.11.075 Human respirovirus 1 1
23017008 10.1021/jm301145k Unchecked 1

Data from ChEMBL 36 via Core Engine