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Compound Detail

CHEMBL259905

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OC[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O

Basic Information

ChEMBL ID CHEMBL259905
Phase Preclinical
Structure Type MOL
InChI Key PFYHYHZGDNWFIF-JGWLITMVSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
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 9 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen debranching enzyme
CHEMBL5272
IC50 4.96 4.96 11000.0 1
Unchecked
CHEMBL612545
IC50 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen debranching enzyme IC50 = 11000.0 nM 4.96 Inhibition of amylo-1,6-glucosidase 18258441
Unchecked IC50 = 28000.0 nM 4.55 Inhibition of yeast alpha-glucosidase 18258441

Literature References

PubMed DOI Target Context # Activities
18258441 10.1016/j.bmc.2008.01.032 Unchecked 2
18258441 10.1016/j.bmc.2008.01.032 Sucrase-isomaltase, intestinal 2
16124768 10.1021/np050157a Sucrase-isomaltase, intestinal 2
18258441 10.1016/j.bmc.2008.01.032 Glycogen debranching enzyme 1
16124768 10.1021/np050157a Lysosomal alpha-glucosidase 1
16124768 10.1021/np050157a Cytosolic beta-glucosidase 1
16124768 10.1021/np050157a Unchecked 1

Data from ChEMBL 36 via Core Engine