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Compound Detail

CHEMBL52270

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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL52270
Phase Preclinical
Structure Type MOL
InChI Key NKENBBIXEGPQLS-UFGQHTETSA-N
6
Targets
16
Activities
3
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

290.3
MW (Da)
-3.10
ALogP
7
HBA
6
HBD
162.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H18N2O7
MW 290.27
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 1.32

Activity Summary

IC50 12 meas. best 6.52
Ki 3 meas. best 7.4
EC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.4 6.96 40.0 2
Neuraminidase
CHEMBL6135
 Ki 7.4 7.4 40.0 1
Neuraminidase
CHEMBL2051
 IC50 6.52 6.5067 300.0 3
Neuraminidase
CHEMBL6135
 IC50 6.5 6.5 320.0 1
Neuraminidase
CHEMBL3377
 IC50 6.4 6.3933 400.0 3
Unchecked
CHEMBL612545
 IC50 6.17 6.17 680.0 1
Influenza A virus
CHEMBL613740
 EC50 5.82 5.82 1500.0 1
Sialidase-2
CHEMBL3200
 IC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 40.0 nM 7.4 In vitro inhibitory activity against neuraminidase 14521411
Neuraminidase Ki = 40.0 nM 7.4 Inhibition of Influenza A virus neuraminidase 20452227
Neuraminidase IC50 = 300.0 nM 6.52 Inhibition of influenza A sialidase (neuraminidase) -
Unchecked Ki = 300.0 nM 6.52 Compound was tested for the inhibition of influenza virus sialidase using 2'-(4-... 8558506
Neuraminidase IC50 = 320.0 nM 6.5 Compound was tested for inhibitory concentration against Influenza sialidase typ... 9526556
Neuraminidase IC50 = 320.0 nM 6.5 Inhibition of influenza sialidase was determined by measuring the ability to inh... -
Neuraminidase IC50 = 320.0 nM 6.5 Inhibition of influenza A virus neuraminidase 22001088
Neuraminidase IC50 = 400.0 nM 6.4 Inhibition of influenza B sialidase (neuraminidase) -
Neuraminidase IC50 = 410.0 nM 6.39 Compound was tested for inhibitory concentration against Influenza sialidase typ... 9526556
Neuraminidase IC50 = 410.0 nM 6.39 Inhibition of influenza sialidase was determined by measuring the ability to inh... -
Unchecked IC50 = 680.0 nM 6.17 Inhibition of Influenza A virus sialidase N2 by fluorometric assay 23017008
Influenza A virus EC50 = 1500.0 nM 5.82 Antiviral activity against Influenza A virus (A/Singapore/1/1957 (H2N2)) infecte... 20452227
Sialidase-2 IC50 = 44000.0 nM 4.36 Inhibition of human neuraminidase 2 expressed in Escherichia coli using 4MU-NANA... 23530623

Literature References

PubMed DOI Target Context # Activities
23530623 10.1021/jm301892f Unchecked 3
- 10.1016/0960-894X(96)00318-6 Neuraminidase 2
9526556 10.1021/jm9703754 Neuraminidase 2
- 10.1016/S0960-894X(96)00542-2 Neuraminidase 2
23530623 10.1021/jm301892f Sialidase-1 1
23530623 10.1021/jm301892f Sialidase-2 1
23530623 10.1021/jm301892f Sialidase-3 1
23530623 10.1021/jm301892f Sialidase-4 1
23530623 10.1021/jm301892f Neuraminidase 1
23017008 10.1021/jm301145k Unchecked 1
22001088 10.1016/j.bmcl.2011.09.076 Neuraminidase 1
20452227 10.1016/j.bmc.2010.04.010 Neuraminidase 1
20452227 10.1016/j.bmc.2010.04.010 Influenza A virus 1
18255197 10.1016/j.ejmech.2007.04.011 Neuraminidase 1
8558506 10.1021/jm950294c Unchecked 1
14521411 10.1021/jm0302593 Unchecked 1
- 10.1016/0960-894X(96)00318-6 Influenza B virus 1
- 10.1016/0960-894X(96)00318-6 Influenza A virus 1

Data from ChEMBL 36 via Core Engine