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Compound Detail

CHEMBL406973

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

Basic Information

ChEMBL ID CHEMBL406973
Phase Preclinical
Structure Type MOL
InChI Key OQEBIHBLFRADNM-YUPRTTJUSA-N
8
Targets
29
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

133.2
MW (Da)
-2.33
ALogP
4
HBA
4
HBD
72.7
PSA (Ų)
0.32
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C5H11NO3
MW 133.15
Aromatic Rings 0
Heavy Atoms 9
NP-Likeness 2.76

Activity Summary

IC50 22 meas. best 7.1
Ki 7 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sucrase-isomaltase, intestinal
CHEMBL3114
 IC50 7.1 6.2343 80.0 7
Unchecked
CHEMBL612545
 Ki 6.4 5.0725 400.0 4
Unchecked
CHEMBL612545
 IC50 6.31 5.53 490.0 5
Acidic alpha-glucosidase
CHEMBL3513
 IC50 6.03 6.03 930.0 2
Sucrase-isomaltase, intestinal
CHEMBL2748
 IC50 6.0 6.0 1000.0 1
Lysosomal alpha-glucosidase
CHEMBL2608
 Ki 5.85 5.85 1400.0 1
Alpha-galactosidase
CHEMBL5217
 Ki 5.7 5.7 2000.0 1
Lysosomal alpha-glucosidase
CHEMBL2608
 IC50 5.57 5.57 2700.0 1
Beta-galactosidase
CHEMBL4603
 Ki 5.37 5.37 4300.0 1
Trehalase
CHEMBL3248
 IC50 4.12 4.12 75000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sucrase-isomaltase, intestinal IC50 = 80.0 nM 7.1 Inhibition of rat isomaltase 18258441
Sucrase-isomaltase, intestinal IC50 = 360.0 nM 6.44 Inhibition of rat intestinal isomaltase using isomaltase as substrate 23106358
Sucrase-isomaltase, intestinal IC50 = 360.0 nM 6.44 Inhibition of rat intestinal isomaltase assessed as release of p-nitrophenol usi... 35255314
Unchecked Ki = 400.0 nM 6.4 Competitive inhibition of baker's yeast isomaltase after 10 to 30 mins by Linewe... 26361824
Unchecked IC50 = 490.0 nM 6.31 Inhibition of rat intestinal Sucrase assessed as released D-glucose incubated fo... 37314161
Unchecked IC50 = 880.0 nM 6.06 Inhibition of rat intestinal maltase assessed as released D-glucose incubated fo... 37314161
Acidic alpha-glucosidase IC50 = 930.0 nM 6.03 Inhibition of rat intestinal maltase using moltose as substrate 23106358
Acidic alpha-glucosidase IC50 = 930.0 nM 6.03 Inhibition of rat intestinal maltase assessed as release of D-glucose using malt... 35255314
Sucrase-isomaltase, intestinal IC50 = 1000.0 nM 6.0 Inhibition of rat intestinal sucrase using sucrose as substrate 23106358
Sucrase-isomaltase, intestinal IC50 = 1000.0 nM 6.0 Inhibition of Sucrase (unknown origin) 35072486
Sucrase-isomaltase, intestinal IC50 = 1000.0 nM 6.0 Inhibition of rat intestinal sucrase assessed as release of p-nitrophenol using ... 35255314
Sucrase-isomaltase, intestinal IC50 = 1300.0 nM 5.89 Inhibition of rat intestinal maltase 18258441
Lysosomal alpha-glucosidase Ki = 1400.0 nM 5.85 Competitive inhibition of recombinant human lysosomal alpha-glucosidase assessed... 36542959
Sucrase-isomaltase, intestinal IC50 = 1700.0 nM 5.77 Inhibition of rat sucrase 18258441
Unchecked IC50 = 1700.0 nM 5.77 Inhibition of rice alpha-glucosidase 18258441
Alpha-galactosidase Ki = 2000.0 nM 5.7 Inhibition of green coffee bean alpha-galactosidase using o-nitrophenyl alpha-D-... 26361824
Lysosomal alpha-glucosidase IC50 = 2700.0 nM 5.57 Inhibition of human lysosomal acid alpha-glucosidase incubated for 30 mins by fl... 37314161
Beta-galactosidase Ki = 4300.0 nM 5.37 Inhibition of Escherichia coli beta-galactosidase using o-nitrophenyl beta-D-gal... 26361824
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of yeast alpha-glucosidase 18258441
Unchecked Ki = 10300.0 nM 4.99 Competitive inhibition of baker's yeast alpha-glucosidase using alpha-D-glycopyr... 26361824

Literature References

PubMed DOI Target Context # Activities
36542959 10.1016/j.bmc.2022.117129 Lysosomal alpha-glucosidase 17
26361824 10.1016/j.ejmech.2015.08.038 Unchecked 7
18258441 10.1016/j.bmc.2008.01.032 Unchecked 4
37314161 10.1021/acs.jmedchem.3c00637 Unchecked 4
18258441 10.1016/j.bmc.2008.01.032 Sucrase-isomaltase, intestinal 3
35255314 10.1016/j.ejmech.2022.114230 Unchecked 2
35255314 10.1016/j.ejmech.2022.114230 Sucrase-isomaltase, intestinal 2
23106358 10.1021/jm301304e Sucrase-isomaltase, intestinal 2
23106358 10.1021/jm301304e Trehalase 1
23106358 10.1021/jm301304e Lactase/phlorizin hydrolase 1
23106358 10.1021/jm301304e Uncharacterized protein 1
23106358 10.1021/jm301304e Acidic alpha-glucosidase 1
23106358 10.1021/jm301304e Unchecked 1
26361824 10.1016/j.ejmech.2015.08.038 Alpha-mannosidase 1
26361824 10.1016/j.ejmech.2015.08.038 Alpha-galactosidase 1
37314161 10.1021/acs.jmedchem.3c00637 Lysosomal acid glucosylceramidase 1
35072486 10.1021/acs.jmedchem.1c01673 Sucrase-isomaltase, intestinal 1
23106358 10.1021/jm301304e Glucosylceramidase 1
23106358 10.1021/jm301304e Lysosomal acid glucosylceramidase 1
23106358 10.1021/jm301304e Beta-galactosidase 1

Data from ChEMBL 36 via Core Engine