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Compound Detail

CHEMBL4279510

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CC(=O)Nc1ccc(C(=O)NC[C@@H](O)[C@@H](O)[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2NC(C)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4279510
Phase Preclinical
Structure Type MOL
InChI Key BNZQQXCHSCHFQT-QBBQCFRVSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

451.4
MW (Da)
-1.67
ALogP
8
HBA
7
HBD
194.5
PSA (Ų)
0.24
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 C20H25N3O9
MW 451.43
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 0.24

Activity Summary

IC50 8 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sialidase-1
CHEMBL2726
 IC50 5.72 5.72 1900.0 2
Sialidase-3
CHEMBL3046
 IC50 5.14 5.14 7200.0 2
Sialidase-4
CHEMBL4174
 IC50 4.62 4.62 24000.0 2
Sialidase-2
CHEMBL3200
 IC50 4.05 4.05 90000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sialidase-1 IC50 = 1900.0 nM 5.72 Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as... 30457869
Sialidase-1 IC50 = 1900.0 nM 5.72 Inhibition of His6-tagged human neuraminidase-1 expressed in HEK293 cells pre-in... -
Sialidase-3 IC50 = 7200.0 nM 5.14 Inhibition of N-terminal MBP-fused human NEU3 expressed in Escherichia coli usin... 30457869
Sialidase-3 IC50 = 7200.0 nM 5.14 Inhibition of N-terminal MBP tagged human neuraminidase-3 expressed in Escherich... -
Sialidase-4 IC50 = 24000.0 nM 4.62 Inhibition of MBP-fused human NEU4 expressed in Escherichia coli using 4MU-NANA ... 30457869
Sialidase-4 IC50 = 24000.0 nM 4.62 Inhibition of N-terminal GST tagged human neuraminidase-4 expressed in Escherich... -
Sialidase-2 IC50 = 90000.0 nM 4.05 Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli usin... 30457869
Sialidase-2 IC50 = 90000.0 nM 4.05 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-1 1
30457869 10.1021/acs.jmedchem.8b01411 Sialidase-2 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