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Compound Detail

CHEMBL4076203

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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(-c4ccccc4)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4076203
Phase Preclinical
Structure Type MOL
InChI Key MOBLYRFFBQZZKA-DGWCAWEPSA-N
4
Targets
20
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

494.5
MW (Da)
0.57
ALogP
9
HBA
5
HBD
167.0
PSA (Ų)
0.30
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N4O7
MW 494.50
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.02

Activity Summary

IC50 14 meas. best 6.28
Ki 6 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sialidase-4
CHEMBL4174
 Ki 6.58 6.58 260.0 2
Sialidase-3
CHEMBL3046
 Ki 6.55 6.55 280.0 2
Sialidase-4
CHEMBL4174
 IC50 6.28 5.855 520.0 4
Sialidase-3
CHEMBL3046
 IC50 6.16 5.54 700.0 4
Unchecked
CHEMBL612545
 IC50 6.05 5.185 900.0 4
Sialidase-2
CHEMBL3200
 IC50 4.5 4.5 32000.0 2
Sialidase-2
CHEMBL3200
 Ki 4.32 4.32 48000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sialidase-4 Ki = 260.0 nM 6.58 Inhibition of N-terminal GST tagged human neuraminidase-4 expressed in Escherich... -
Sialidase-4 Ki = 260.0 nM 6.58 Inhibition of human N-terminal MBP-fused NEU4 expressed in Escherichia coli usin... 29425031
Sialidase-3 Ki = 280.0 nM 6.55 Inhibition of N-terminal MBP tagged human neuraminidase-3 expressed in Escherich... -
Sialidase-3 Ki = 280.0 nM 6.55 Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli usin... 29425031
Sialidase-4 IC50 = 520.0 nM 6.28 Inhibition of N-terminal GST tagged human neuraminidase-4 expressed in Escherich... -
Sialidase-4 IC50 = 520.0 nM 6.28 Inhibition of human N-terminal MBP-fused NEU4 expressed in Escherichia coli usin... 29425031
Sialidase-3 IC50 = 700.0 nM 6.16 Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli usin... 29425031
Sialidase-3 IC50 = 700.0 nM 6.16 Inhibition of N-terminal MBP tagged human neuraminidase-3 expressed in Escherich... -
Unchecked IC50 = 900.0 nM 6.05 Inhibition of Escherichia coli NEU4 using 4-MUNANA as substrate preincubated wit... 39101748
Unchecked IC50 = 1200.0 nM 5.92 Inhibition of Escherichia coli NEU3 using 4-MUNANA as substrate preincubated wit... 39101748
Sialidase-4 IC50 = 3700.0 nM 5.43 Inhibition of human N-terminal MBP-fused NEU4 expressed in Escherichia coli usin... 29425031
Sialidase-4 IC50 = 3700.0 nM 5.43 Inhibition of N-terminal GST tagged human neuraminidase-4 expressed in Escherich... -
Sialidase-3 IC50 = 12000.0 nM 4.92 Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli usin... 29425031
Sialidase-3 IC50 = 12000.0 nM 4.92 Inhibition of N-terminal MBP tagged human neuraminidase-3 expressed in Escherich... -
Unchecked IC50 = 28000.0 nM 4.55 Inhibition of Clostridium perfringens NanI using 4-MUNANA as substrate preincuba... 39101748
Sialidase-2 IC50 = 32000.0 nM 4.5 Inhibition of N-terminal MBP tagged human neuraminidase-2 expressed in Escherich... -
Sialidase-2 IC50 = 32000.0 nM 4.5 Inhibition of human N-terminal MBP-fused NEU2 expressed in Escherichia coli usin... 29425031
Sialidase-2 Ki = 48000.0 nM 4.32 Inhibition of human N-terminal MBP-fused NEU2 expressed in Escherichia coli usin... 29425031
Sialidase-2 Ki = 48000.0 nM 4.32 Inhibition of N-terminal MBP tagged human neuraminidase-2 expressed in Escherich... -
Unchecked IC50 = 60000.0 nM 4.22 Inhibition of Escherichia coli NEU2 using 4-MUNANA as substrate preincubated wit... 39101748

Literature References

PubMed DOI Target Context # Activities
29425031 10.1021/acs.jmedchem.7b01574 Sialidase-1 6
29425031 10.1021/acs.jmedchem.7b01574 Sialidase-4 4
29425031 10.1021/acs.jmedchem.7b01574 Sialidase-3 4
29425031 10.1021/acs.jmedchem.7b01574 Unchecked 4
39101748 10.1021/acs.jmedchem.3c02186 Unchecked 4
29425031 10.1021/acs.jmedchem.7b01574 Sialidase-2 2
29425031 10.1021/acs.jmedchem.7b01574 Sialidase NEU3/NEU4 1
29425031 10.1021/acs.jmedchem.7b01574 Sialidase NEU1/NEU4 1
39101748 10.1021/acs.jmedchem.3c02186 Sialidase-1 1

Data from ChEMBL 36 via Core Engine