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Compound Detail

CHEMBL5590001

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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COC(=O)Nc2ccc(-c3ccccc3)cc2)OC(C(=O)O)=C[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5590001
Phase Preclinical
Structure Type MOL
InChI Key VLMLUJOUZUPTIY-OMTGHCCBSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

486.5
MW (Da)
0.86
ALogP
8
HBA
6
HBD
174.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N2O9
MW 486.48
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.40

Activity Summary

IC50 2 meas. best 6.51
Ki 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.92 6.92 120.0 1
Unchecked
CHEMBL612545
 IC50 6.51 5.405 310.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 120.0 nM 6.92 Competitive inhibition of Escherichia coli NEU3 incubated for 40 mins by Linewea... 39101748
Unchecked IC50 = 310.0 nM 6.51 Inhibition of Escherichia coli NEU3 using 4-MUNANA as substrate preincubated wit... 39101748
Unchecked IC50 = 50000.0 nM 4.3 Inhibition of Clostridium perfringens NanI using 4-MUNANA as substrate preincuba... 39101748

Literature References

PubMed DOI Target Context # Activities
39101748 10.1021/acs.jmedchem.3c02186 Unchecked 5
39101748 10.1021/acs.jmedchem.3c02186 Sialidase-1 1

Data from ChEMBL 36 via Core Engine