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Compound Detail

CHEMBL4290966

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O=C(O)C1=C[C@H](O)[C@@H](NC(=O)c2ccccc2)[C@H]([C@H](O)[C@H](O)CO)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4290966
Phase Preclinical
Structure Type MOL
InChI Key GPIBPFWBIZYQEM-NRFQWKTPSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

353.3
MW (Da)
-1.77
ALogP
7
HBA
6
HBD
156.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19NO8
MW 353.33
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.83

Activity Summary

IC50 6 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sialidase-1
CHEMBL2726
 IC50 4.96 4.96 11000.0 2
Sialidase-2
CHEMBL3200
 IC50 4.39 4.39 41000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sialidase-1 IC50 = 11000.0 nM 4.96 Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as... 30457869
Sialidase-1 IC50 = 11000.0 nM 4.96 Inhibition of His6-tagged human neuraminidase-1 expressed in HEK293 cells pre-in... -
Sialidase-2 IC50 = 41000.0 nM 4.39 Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli usin... 30457869
Sialidase-2 IC50 = 41000.0 nM 4.39 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