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Compound Detail

CHEMBL1289862

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[N-]=[N+]=NCC(=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 CHEMBL1289862
Phase Preclinical
Structure Type MOL
InChI Key OLOYDWMIOMMPCV-NCJYIMSCSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

332.3
MW (Da)
-2.78
ALogP
8
HBA
6
HBD
205.3
PSA (Ų)
0.16
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 C11H16N4O8
MW 332.27
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 1.28

Activity Summary

IC50 12 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sialidase-3
CHEMBL3046
 IC50 5.36 5.1233 4400.0 3
Sialidase-4
CHEMBL4174
 IC50 5.35 5.3 4500.0 2
Sialidase-2
CHEMBL3200
 IC50 5.08 4.828 8300.0 5
Sialidase-1
CHEMBL2726
 IC50 4.62 4.58 24000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sialidase-3 IC50 = 4400.0 nM 5.36 Inhibition of N-terminal MBP-fused human NEU3 expressed in Escherichia coli usin... 30457869
Sialidase-4 IC50 = 4500.0 nM 5.35 Inhibition of human NEU4 using 4-MU-NANA as substrate preincubated for 15 mins b... 24900705
Sialidase-3 IC50 = 4700.0 nM 5.33 Inhibition of human NEU3 using 4-MU-NANA as substrate preincubated for 15 mins b... 24900705
Sialidase-4 IC50 = 5600.0 nM 5.25 Inhibition of MBP-fused human NEU4 expressed in Escherichia coli using 4MU-NANA ... 30457869
Sialidase-2 IC50 = 8300.0 nM 5.08 Inhibition of human recombinant NEU2 expressed in Escherichia coli using Neu5Aca... -
Sialidase-2 IC50 = 8300.0 nM 5.08 Inhibition of NEU2 (unknown origin) using Neu5Acalpha2-3GalbetapNP as substrate ... 35170942
Sialidase-2 IC50 = 13000.0 nM 4.89 Inhibition of NEU2 (unknown origin) using Neu5Acalpha2-6GalbetapNP as substrate ... 35170942
Sialidase-3 IC50 = 21000.0 nM 4.68 Inhibition of human neuraminidase 3 assessed as inhibition of 4-methylumbellifer... 21036040
Sialidase-2 IC50 = 22000.0 nM 4.66 Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli usin... 30457869
Sialidase-1 IC50 = 24000.0 nM 4.62 Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as... 30457869
Sialidase-1 IC50 = 29000.0 nM 4.54 Inhibition of human NEU1 using 4-MU-NANA as substrate preincubated for 15 mins b... 24900705
Sialidase-2 IC50 = 37000.0 nM 4.43 Inhibition of human NEU2 using 4-MU-NANA as substrate preincubated for 15 mins b... 24900705

Literature References

PubMed DOI Target Context # Activities
35170942 10.1021/acs.jmedchem.1c01612 Sialidase-2 2
21036040 10.1016/j.bmcl.2010.09.111 Sialidase-3 1
24900705 10.1021/ml400080t Sialidase-4 1
24900705 10.1021/ml400080t Sialidase-3 1
24900705 10.1021/ml400080t Sialidase-2 1
24900705 10.1021/ml400080t Sialidase-1 1
- 10.1039/C4MD00089G Sialidase-2 1
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