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Compound Detail

CHEMBL4076383

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CC(=O)Nc1ccc(-c2cn(C[C@@H](O)[C@@H](O)[C@@H]3OC(C(=O)O)=C[C@H](O)[C@H]3NC(C)=O)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4076383
Phase Preclinical
Structure Type MOL
InChI Key VSZSVCUULZGSNI-APQLOABGSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

475.5
MW (Da)
-1.14
ALogP
10
HBA
6
HBD
196.1
PSA (Ų)
0.27
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 C21H25N5O8
MW 475.46
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.20

Activity Summary

IC50 8 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sialidase-3
CHEMBL3046
 IC50 5.26 5.26 5500.0 2
Sialidase-4
CHEMBL4174
 IC50 4.96 4.96 11000.0 2
Sialidase-1
CHEMBL2726
 IC50 4.23 4.23 59000.0 2
Sialidase-2
CHEMBL3200
 IC50 4.11 4.11 78000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sialidase-3 IC50 = 5500.0 nM 5.26 Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli usin... 29425031
Sialidase-3 IC50 = 5500.0 nM 5.26 Inhibition of N-terminal MBP tagged human neuraminidase-3 expressed in Escherich... -
Sialidase-4 IC50 = 11000.0 nM 4.96 Inhibition of human N-terminal MBP-fused NEU4 expressed in Escherichia coli usin... 29425031
Sialidase-4 IC50 = 11000.0 nM 4.96 Inhibition of N-terminal GST tagged human neuraminidase-4 expressed in Escherich... -
Sialidase-1 IC50 = 59000.0 nM 4.23 Inhibition of human CathA-IRES-6His-tagged NEU1 expressed in HEK293T cells using... 29425031
Sialidase-1 IC50 = 59000.0 nM 4.23 Inhibition of His6-tagged human neuraminidase-1 expressed in HEK293 cells pre-in... -
Sialidase-2 IC50 = 78000.0 nM 4.11 Inhibition of human N-terminal MBP-fused NEU2 expressed in Escherichia coli usin... 29425031
Sialidase-2 IC50 = 78000.0 nM 4.11 Inhibition of N-terminal MBP tagged human neuraminidase-2 expressed in Escherich... -

Literature References

PubMed DOI Target Context # Activities
29425031 10.1021/acs.jmedchem.7b01574 Sialidase-2 1
29425031 10.1021/acs.jmedchem.7b01574 Sialidase-1 1
29425031 10.1021/acs.jmedchem.7b01574 Sialidase-3 1
29425031 10.1021/acs.jmedchem.7b01574 Sialidase-4 1

Data from ChEMBL 36 via Core Engine