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Compound Detail

CHEMBL5591684

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CCCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5591684
Phase Preclinical
Structure Type MOL
InChI Key LVDJKNQXHCSNIF-LGOICXCGSA-N
Parent Compound CHEMBL6068936
Active Moiety CHEMBL6068936
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

289.4
MW (Da)
0.54
ALogP
5
HBA
5
HBD
93.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H32ClNO4
MW 325.88
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 2.18

Activity Summary

IC50 8 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.4 5.616 4.0 5
Glucosylceramidase
CHEMBL1275219
 IC50 8.1 8.1 8.0 1
Lysosomal acid glucosylceramidase
CHEMBL2179
 IC50 5.36 5.36 4400.0 1
Alpha-glucosidase
CHEMBL5291954
 IC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4.0 nM 8.4 Inhibition of bovine liver beta-galactosidase using p-nitrophenyl glycoside as s... 38878517
Glucosylceramidase IC50 = 8.0 nM 8.1 Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as sub... 38878517
Unchecked IC50 = 170.0 nM 6.77 Inhibition of almond beta-glucosidase using p-nitrophenyl glycoside as substrate... 38878517
Lysosomal acid glucosylceramidase IC50 = 4400.0 nM 5.36 Inhibition of human lysosome beta-glucosidase using p-nitrophenyl glycoside as s... 38878517
Alpha-glucosidase IC50 = 21000.0 nM 4.68 Inhibition of yeast alpha-glucosidase using p-nitrophenyl glycoside as substrate... 38878517
Unchecked IC50 = 39000.0 nM 4.41 Inhibition of snail beta-mannosidase using p-nitrophenyl glycoside as substrate ... 38878517
Unchecked IC50 = 42000.0 nM 4.38 Inhibition of Escherichia coli beta-glucuronidase using p-nitrophenyl glycoside ... 38878517
Unchecked IC50 = 75000.0 nM 4.12 Inhibition of Aspergillus niger amyloglucosidase using p-nitrophenyl glycoside a... 38878517

Literature References

PubMed DOI Target Context # Activities
38878517 10.1016/j.ejmech.2024.116570 Unchecked 9
38878517 10.1016/j.ejmech.2024.116570 Alpha-glucosidase 1
38878517 10.1016/j.ejmech.2024.116570 Acidic alpha-glucosidase 1
38878517 10.1016/j.ejmech.2024.116570 Glucosylceramidase 1
38878517 10.1016/j.ejmech.2024.116570 Alpha-galactosidase 1
38878517 10.1016/j.ejmech.2024.116570 Alpha-mannosidase 1
38878517 10.1016/j.ejmech.2024.116570 Lysosomal alpha-glucosidase 1
38878517 10.1016/j.ejmech.2024.116570 Lysosomal acid glucosylceramidase 1

Data from ChEMBL 36 via Core Engine