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Compound Detail

CHEMBL312653

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

Basic Information

ChEMBL ID CHEMBL312653
Phase Preclinical
Structure Type MOL
InChI Key PFYHYHZGDNWFIF-KVTDHHQDSA-N
11
Targets
45
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

163.2
MW (Da)
-2.97
ALogP
5
HBA
5
HBD
93.0
PSA (Ų)
0.30
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C6H13NO4
MW 163.17
Aromatic Rings 0
Heavy Atoms 11
NP-Likeness 1.93

Activity Summary

IC50 41 meas. best 7.0
Ki 4 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.0 5.285 100.0 10
Beta-glucosidase
CHEMBL3761
 Ki 6.7 6.7 200.0 1
Unchecked
CHEMBL612545
 Ki 6.7 5.62 200.0 3
Alpha-glucosidase MAL62
CHEMBL4357
 IC50 5.7 5.7 2000.0 1
Beta-galactosidase
CHEMBL3482
 IC50 5.48 5.48 3300.0 1
Beta-galactosidase
CHEMBL2680
 IC50 5.44 5.44 3600.0 1
Lactase/phlorizin hydrolase
CHEMBL3389
 IC50 5.44 5.44 3600.0 2
Glycogen debranching enzyme
CHEMBL5272
 IC50 5.01 5.01 9800.0 1
Beta-glucosidase A
CHEMBL4622
 IC50 4.47 4.47 34000.0 1
Sucrase-isomaltase, intestinal
CHEMBL3114
 IC50 4.36 4.136 44000.0 5
Acidic alpha-glucosidase
CHEMBL3513
 IC50 4.04 4.04 92000.0 2
Neutral alpha-glucosidase C
CHEMBL3635
 IC50 4.04 4.04 91000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100.0 nM 7.0 Inhibition of rat intestinal Sucrase assessed as released D-glucose incubated fo... 37314161
Beta-glucosidase Ki = 200.0 nM 6.7 Inhibition of beta-glucosidase (unknown origin) -
Unchecked Ki = 200.0 nM 6.7 Inhibition of Agrobacterium sp. beta-glucosidase 20610152
Unchecked IC50 = 1100.0 nM 5.96 Inhibition of yeast alpha-glucosidase 18258441
Alpha-glucosidase MAL62 IC50 = 2000.0 nM 5.7 Inhibition of yeast maltase alpha-glucosidase assessed as p-nitrophenol release ... 11858756
Unchecked IC50 = 2000.0 nM 5.7 Inhibition of yeast isomaltase alpha-glucosidase assessed as p-nitrophenol relea... 11858756
Unchecked IC50 = 2500.0 nM 5.6 Inhibition of bovine liver beta-galactosidase 9599261
Beta-galactosidase IC50 = 3300.0 nM 5.48 Concentration that causes 50% inhibition of mammalian cytosolic beta-galactosida... 7966130
Lactase/phlorizin hydrolase IC50 = 3600.0 nM 5.44 Inhibition of Glycosidases (lactase)in rat intestinal brush border membranes by ... 7608901
Beta-galactosidase IC50 = 3600.0 nM 5.44 Concentration that causes 50% inhibition of mammalian lactase beta-galactosidase... 7966130
Lactase/phlorizin hydrolase IC50 = 3600.0 nM 5.44 Inhibition of Wistar rat intestinal lactase 9599261
Unchecked Ki = 7000.0 nM 5.16 Inhibition of yeast alpha-glucosidase 9599261
Unchecked IC50 = 7800.0 nM 5.11 Inhibition of yeast alpha-glucosidase using p-nitrophenyl-glycoside as substrate... 27789075
Glycogen debranching enzyme IC50 = 9800.0 nM 5.01 Inhibition of amylo-1,6-glucosidase 18258441
Unchecked IC50 = 9700.0 nM 5.01 Inhibition of bovine liver beta-glucosidase using p-nitrophenyl-glycoside as sub... 27789075
Unchecked Ki = 10000.0 nM 5.0 Inhibition of almond beta-glucosidase 9599261
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of almond beta-glucosidase using p-nitrophenyl-glycoside as substrate... 27789075
Unchecked IC50 = 11000.0 nM 4.96 Inhibition of Caldocellum saccharolyticum beta-glucosidase 9599261
Beta-glucosidase A IC50 = 34000.0 nM 4.47 Concentration that causes 50% inhibition of mammalian cellobiase beta-glucosidas... 7966130
Unchecked IC50 = 34000.0 nM 4.47 Inhibition of Cellobiase in rat intestinal brush border membranes by D-glucose o... 7608901

Literature References

PubMed DOI Target Context # Activities
27789075 10.1016/j.bmc.2016.10.015 Unchecked 9
9599261 10.1021/np9705726 Unchecked 6
7966130 10.1021/jm00048a006 Beta-galactosidase 5
7966130 10.1021/jm00048a006 Neutral alpha-glucosidase AB 5
18258441 10.1016/j.bmc.2008.01.032 Unchecked 3
18258441 10.1016/j.bmc.2008.01.032 Sucrase-isomaltase, intestinal 3
7608901 10.1021/jm00013a012 Unchecked 3
36542959 10.1016/j.bmc.2022.117129 Lysosomal alpha-glucosidase 3
7966130 10.1021/jm00048a006 Acidic alpha-glucosidase 2
7966130 10.1021/jm00048a006 Beta-glucosidase A 2
7966130 10.1021/jm00048a006 Trehalase 2
8229017 10.1021/np50098a020 Unchecked 2
7608901 10.1021/jm00013a012 MOLT-4 2
7608901 10.1021/jm00013a012 MT4 2
9599261 10.1021/np9705726 Acidic alpha-glucosidase 2
9599261 10.1021/np9705726 Sucrase-isomaltase, intestinal 2
7608901 10.1021/jm00013a012 Sucrase-isomaltase, intestinal 2
7966130 10.1021/jm00048a006 Neutral alpha-glucosidase C 1
37314161 10.1021/acs.jmedchem.3c00637 Lysosomal acid glucosylceramidase 1
7608901 10.1021/jm00013a012 Alpha-mannosidase 2 1

Data from ChEMBL 36 via Core Engine