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Compound Detail

CHEMBL96712

NEU5AC2EN
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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]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL96712
Name NEU5AC2EN
Phase Preclinical
Structure Type MOL
InChI Key JINJZWSZQKHCIP-UFGQHTETSA-N
14
Targets
129
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

291.3
MW (Da)
-3.07
ALogP
7
HBA
6
HBD
156.6
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 C11H17NO8
MW 291.26
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 1.44

Activity Summary

IC50 103 meas. best 7.92
Ki 26 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL6135
 IC50 7.92 6.04 12.0 5
Unchecked
CHEMBL612545
 Ki 6.16 5.62 700.0 6
Sialidase-4
CHEMBL4174
 Ki 6.0 5.43 1000.0 4
Sialidase-3
CHEMBL3046
 Ki 5.8 5.765 1600.0 4
Unchecked
CHEMBL612545
 IC50 5.77 4.9407 1700.0 14
Sialidase-3
CHEMBL3046
 IC50 5.62 4.6616 2400.0 19
Influenza A virus
CHEMBL613740
 IC50 5.55 5.185 2800.0 4
Influenza B virus
CHEMBL613129
 IC50 5.52 5.17 3000.0 4
Neuraminidase
CHEMBL6135
 Ki 5.4 5.315 4000.0 2
Sialidase A
CHEMBL4105839
 IC50 5.32 5.16 4800.0 2
Sialidase-2
CHEMBL3200
 Ki 5.3 4.74 5000.0 5
Sialidase-4
CHEMBL4174
 IC50 5.08 4.6687 8300.0 15
Sialidase
CHEMBL1075100
 IC50 5.07 5.07 8600.0 1
Neuraminidase
CHEMBL2051
 IC50 5.07 5.035 8600.0 2
Hemagglutinin-neuraminidase
CHEMBL1764934
 IC50 5.06 5.06 8800.0 1
Sialidase-1
CHEMBL2726
 Ki 4.92 4.92 12000.0 2
Neuraminidase
CHEMBL3377
 IC50 4.82 4.82 15000.0 1
Sialidase-2
CHEMBL3200
 IC50 4.75 4.4273 18000.0 15
Sialidase
CHEMBL5189
 IC50 4.7 4.7 20000.0 1
Sialidase-1
CHEMBL2726
 IC50 4.68 4.3056 21000.0 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 12.0 nM 7.92 Inhibition of Influenza A virus H5N1 neuraminidase 23330908
Unchecked Ki = 700.0 nM 6.16 Inhibition of influenza A virus A/Paris/2590/2009 (pdm09 H1N1) N1 sialidase usin... 23800724
Neuraminidase IC50 = 1000.0 nM 6.0 Inhibition of Influenza A virus (A/duck/Tsukuba/67/2005(H1N1)) neuraminidase N1 ... 27095056
Sialidase-4 Ki = 1000.0 nM 6.0 Inhibition of human neuraminidase 4 using 4MU-NANA as substrate measured for eve... 23530623
Neuraminidase IC50 = 1000.0 nM 6.0 Inhibition of Influenza A virus (A/duck/Tsukuba/28/2005(H6N2)) neuraminidase N2 ... 27095056
Neuraminidase IC50 = 1000.0 nM 6.0 Inhibition of Influenza A virus (A/duck/Tsukuba/394/2005(H5N3)) neuraminidase N3... 27095056
Unchecked Ki = 1300.0 nM 5.89 Inhibitory activity against influenza virus A(N9) sialidase 10450982
Sialidase-3 Ki = 1600.0 nM 5.8 Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli usin... 29425031
Sialidase-3 Ki = 1600.0 nM 5.8 Inhibition of MBP-fused recombinant human neuraminidase 3 expressed in Escherich... 29903413
Sialidase-3 Ki = 1600.0 nM 5.8 Inhibition of N-terminal MBP tagged human neuraminidase-3 expressed in Escherich... -
Unchecked IC50 = 1700.0 nM 5.77 Inhibition of Influenza A virus sialidase N2 23017008
Unchecked IC50 = 1800.0 nM 5.75 Inhibition of influenza A virus A/R1/5+/1957 (H2N2) N2 sialidase using fluorogen... 23800724
Sialidase-3 Ki = 2200.0 nM 5.66 Inhibition of human neuraminidase 3 expressed in Escherichia coli using 4MU-NANA... 23530623
Sialidase-3 IC50 = 2400.0 nM 5.62 Inhibition of human NEU3 expressed in HEK293A cells as substrate incubated for 1... 32616179
Influenza A virus IC50 = 2800.0 nM 5.55 Inhibitory activity against sialidase of influenza A 10098674
Influenza A virus IC50 = 2800.0 nM 5.55 Inhibitory activity against sialidase of influenza A 10098673
Influenza B virus IC50 = 3000.0 nM 5.52 Inhibitory activity against sialidase of influenza B 10098673
Influenza B virus IC50 = 3000.0 nM 5.52 Inhibitory activity against sialidase of influenza B 10098674
Unchecked Ki = 3400.0 nM 5.47 Inhibitory activity against Vibrio cholerae sialidase 10450982
Unchecked Ki = 4000.0 nM 5.4 In vitro inhibitory activity against neuraminidase 14521411

Literature References

PubMed DOI Target Context # Activities
30389408 10.1016/j.bmc.2018.10.028 Unchecked 9
30389408 10.1016/j.bmc.2018.10.028 Sialidase 6
30457869 10.1021/acs.jmedchem.8b01411 Sialidase-1 5
21036040 10.1016/j.bmcl.2010.09.111 Sialidase-3 4
23530623 10.1021/jm301892f Unchecked 4
39101748 10.1021/acs.jmedchem.3c02186 Unchecked 4
23330908 10.1021/jm3009713 Neuraminidase 3
10450982 10.1016/s0960-894x(99)00331-5 Unchecked 3
27095056 10.1021/acs.jmedchem.5b01863 Neuraminidase 3
35170942 10.1021/acs.jmedchem.1c01612 Sialidase-2 3
30389408 10.1016/j.bmc.2018.10.028 Neuraminidase C 3
30389408 10.1016/j.bmc.2018.10.028 Sialidase-2 3
29425031 10.1021/acs.jmedchem.7b01574 Sialidase-3 3
30389408 10.1016/j.bmc.2018.10.028 Sialidase B 3
30389408 10.1016/j.bmc.2018.10.028 Sialidase A 3
29425031 10.1021/acs.jmedchem.7b01574 Sialidase-4 3
27095056 10.1021/acs.jmedchem.5b01863 Sialidase-4 2
23800724 10.1016/j.bmc.2013.05.054 Unchecked 2
24900705 10.1021/ml400080t Sialidase-4 2
9526556 10.1021/jm9703754 Neuraminidase 2

Data from ChEMBL 36 via Core Engine