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Compound Detail

CHEMBL405957

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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 CHEMBL405957
Phase Preclinical
Structure Type MOL
InChI Key PFYHYHZGDNWFIF-BXKVDMCESA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
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 8 meas. best 7.4
Ki 1 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sucrase-isomaltase, intestinal
CHEMBL3114
 IC50 7.4 6.514 40.0 5
Acidic alpha-glucosidase
CHEMBL3513
 IC50 5.92 5.92 1200.0 1
Unchecked
CHEMBL612545
 IC50 5.82 4.99 1500.0 2
Lysosomal alpha-glucosidase
CHEMBL2608
 Ki 5.19 5.19 6400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sucrase-isomaltase, intestinal IC50 = 40.0 nM 7.4 Inhibition of rat isomaltase 18258441
Sucrase-isomaltase, intestinal IC50 = 100.0 nM 7.0 Inhibition of rat sucrase 18258441
Sucrase-isomaltase, intestinal IC50 = 620.0 nM 6.21 Inhibition of rat intestinal sucrase using sucrose as substrate 23106358
Sucrase-isomaltase, intestinal IC50 = 770.0 nM 6.11 Inhibition of rat intestinal isomaltase using isomaltase as substrate 23106358
Acidic alpha-glucosidase IC50 = 1200.0 nM 5.92 Inhibition of rat intestinal maltase using moltose as substrate 23106358
Sucrase-isomaltase, intestinal IC50 = 1400.0 nM 5.85 Inhibition of rat intestinal maltase 18258441
Unchecked IC50 = 1500.0 nM 5.82 Inhibition of rice alpha-glucosidase 18258441
Lysosomal alpha-glucosidase Ki = 6400.0 nM 5.19 Competitive inhibition of recombinant human lysosomal alpha-glucosidase assessed... 36542959
Unchecked IC50 = 70000.0 nM 4.16 Inhibition of human lysosomal alpha glucosidase 18258441

Literature References

PubMed DOI Target Context # Activities
27789075 10.1016/j.bmc.2016.10.015 Unchecked 9
36542959 10.1016/j.bmc.2022.117129 Lysosomal alpha-glucosidase 8
18258441 10.1016/j.bmc.2008.01.032 Unchecked 4
18258441 10.1016/j.bmc.2008.01.032 Sucrase-isomaltase, intestinal 3
23106358 10.1021/jm301304e Sucrase-isomaltase, intestinal 2
18258441 10.1016/j.bmc.2008.01.032 Glycogen debranching enzyme 1
23106358 10.1021/jm301304e Acidic alpha-glucosidase 1
27789075 10.1016/j.bmc.2016.10.015 Alpha-mannosidase 1
36542959 10.1016/j.bmc.2022.117129 Cytosolic beta-glucosidase 1
36542959 10.1016/j.bmc.2022.117129 Unchecked 1
36542959 10.1016/j.bmc.2022.117129 Fibroblast 1

Data from ChEMBL 36 via Core Engine