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Compound Detail

CHEMBL4288490

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CCCC(=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 CHEMBL4288490
Phase Preclinical
Structure Type MOL
InChI Key QMDABYTUXUBWJL-MXMUJRTHSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

319.3
MW (Da)
-2.29
ALogP
7
HBA
6
HBD
156.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H21NO8
MW 319.31
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 1.09

Activity Summary

IC50 8 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sialidase-1
CHEMBL2726
 IC50 5.08 5.08 8400.0 2
Sialidase-4
CHEMBL4174
 IC50 5.08 5.08 8400.0 2
Sialidase-3
CHEMBL3046
 IC50 4.82 4.82 15000.0 2
Sialidase-2
CHEMBL3200
 IC50 4.4 4.4 40000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sialidase-1 IC50 = 8400.0 nM 5.08 Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as... 30457869
Sialidase-4 IC50 = 8400.0 nM 5.08 Inhibition of MBP-fused human NEU4 expressed in Escherichia coli using 4MU-NANA ... 30457869
Sialidase-1 IC50 = 8400.0 nM 5.08 Inhibition of His6-tagged human neuraminidase-1 expressed in HEK293 cells pre-in... -
Sialidase-4 IC50 = 8400.0 nM 5.08 Inhibition of N-terminal GST tagged human neuraminidase-4 expressed in Escherich... -
Sialidase-3 IC50 = 15000.0 nM 4.82 Inhibition of N-terminal MBP-fused human NEU3 expressed in Escherichia coli usin... 30457869
Sialidase-3 IC50 = 15000.0 nM 4.82 Inhibition of N-terminal MBP tagged human neuraminidase-3 expressed in Escherich... -
Sialidase-2 IC50 = 40000.0 nM 4.4 Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli usin... 30457869
Sialidase-2 IC50 = 40000.0 nM 4.4 Inhibition of N-terminal MBP tagged human neuraminidase-2 expressed in Escherich... -

Literature References

PubMed DOI Target Context # Activities
30457869 10.1021/acs.jmedchem.8b01411 Sialidase-2 1
30457869 10.1021/acs.jmedchem.8b01411 Sialidase-1 1
30457869 10.1021/acs.jmedchem.8b01411 Sialidase-3 1
30457869 10.1021/acs.jmedchem.8b01411 Sialidase-4 1

Data from ChEMBL 36 via Core Engine