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Compound Detail

CHEMBL4281100

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O=C(O)C1=C[C@H](O)[C@@H](NC(=O)C2CCC2)[C@H]([C@H](O)[C@H](O)CO)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4281100
Phase Preclinical
Structure Type MOL
InChI Key QRUHEHZWGDXEOE-RULNCXCMSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

331.3
MW (Da)
-2.29
ALogP
7
HBA
6
HBD
156.6
PSA (Ų)
0.32
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 C14H21NO8
MW 331.32
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 0.88

Activity Summary

IC50 8 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sialidase-1
CHEMBL2726
 IC50 4.92 4.92 12000.0 2
Sialidase-2
CHEMBL3200
 IC50 4.22 4.22 60000.0 2
Sialidase-4
CHEMBL4174
 IC50 4.09 4.09 81000.0 2
Sialidase-3
CHEMBL3046
 IC50 4.0 4.0 100000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sialidase-1 IC50 = 12000.0 nM 4.92 Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as... 30457869
Sialidase-1 IC50 = 12000.0 nM 4.92 Inhibition of His6-tagged human neuraminidase-1 expressed in HEK293 cells pre-in... -
Sialidase-2 IC50 = 60000.0 nM 4.22 Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli usin... 30457869
Sialidase-2 IC50 = 60000.0 nM 4.22 Inhibition of N-terminal MBP tagged human neuraminidase-2 expressed in Escherich... -
Sialidase-4 IC50 = 81000.0 nM 4.09 Inhibition of MBP-fused human NEU4 expressed in Escherichia coli using 4MU-NANA ... 30457869
Sialidase-4 IC50 = 81000.0 nM 4.09 Inhibition of N-terminal GST tagged human neuraminidase-4 expressed in Escherich... -
Sialidase-3 IC50 = 100000.0 nM 4.0 Inhibition of N-terminal MBP-fused human NEU3 expressed in Escherichia coli usin... 30457869
Sialidase-3 IC50 = 100000.0 nM 4.0 Inhibition of N-terminal MBP tagged human neuraminidase-3 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