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Compound Detail

CHEMBL456583

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

Basic Information

ChEMBL ID CHEMBL456583
Phase Preclinical
Structure Type MOL
InChI Key YZNNBIPIQWYLDM-NGJCXOISSA-N
8
Targets
25
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

147.2
MW (Da)
-1.94
ALogP
4
HBA
4
HBD
72.7
PSA (Ų)
0.35
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 C6H13NO3
MW 147.17
Aromatic Rings 0
Heavy Atoms 10
NP-Likeness 2.96

Activity Summary

IC50 22 meas. best 5.82
Ki 3 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-galactosidase
CHEMBL3482
 IC50 5.82 5.6167 1500.0 3
Lactase/phlorizin hydrolase
CHEMBL3389
 IC50 5.72 5.545 1900.0 2
Unchecked
CHEMBL612545
 IC50 5.52 4.8325 3000.0 4
Beta-galactosidase
CHEMBL2680
 IC50 5.4 5.4 4000.0 1
Unchecked
CHEMBL612545
 Ki 5.32 4.63 4800.0 3
Glucosylceramidase
CHEMBL1275219
 IC50 5.25 5.25 5600.0 1
Sucrase-isomaltase, intestinal
CHEMBL3114
 IC50 5.22 5.22 6000.0 1
Neutral alpha-glucosidase C
CHEMBL3635
 IC50 5.19 5.19 6400.0 1
Beta-glucosidase A
CHEMBL4622
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-galactosidase IC50 = 1500.0 nM 5.82 Tested for competitive inhibition of bovine liver beta-galactosidase 7966130
Lactase/phlorizin hydrolase IC50 = 1900.0 nM 5.72 Tested for competitive inhibition of rat intestinal lactase 7966130
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of bovine liver beta-galactosidase by spectrophotometry 9157194
Beta-galactosidase IC50 = 3000.0 nM 5.52 Inhibition of bovine liver beta-galactosidase assessed as production of p-nitrop... 21546253
Beta-galactosidase IC50 = 3100.0 nM 5.51 Concentration that causes 50% inhibition of mammalian cytosolic beta-galactosida... 7966130
Beta-galactosidase IC50 = 4000.0 nM 5.4 Concentration that causes 50% inhibition of mammalian lactase beta-galactosidase... 7966130
Unchecked IC50 = 4000.0 nM 5.4 Inhibition of rat liver beta-galactosidase by spectrophotometry 9157194
Lactase/phlorizin hydrolase IC50 = 4300.0 nM 5.37 Inhibition of rat intestinal lactase assessed as production of p-nitrophenol by ... 21546253
Unchecked Ki = 4800.0 nM 5.32 Competitive inhibition of Aspergillus niger amyloglucosidase after 10 to 30 mins... 26361824
Glucosylceramidase IC50 = 5600.0 nM 5.25 Inhibition of bovine liver beta-glucosidase assessed as production of 4-methylum... 21546253
Sucrase-isomaltase, intestinal IC50 = 6000.0 nM 5.22 Inhibition of Wistar rat intestinal isomaltase by glucose B-test 9157194
Neutral alpha-glucosidase C IC50 = 6400.0 nM 5.19 Concentration that causes 50% inhibition of mammalian alpha-glucosidase (isomalt... 7966130
Unchecked IC50 = 39000.0 nM 4.41 Inhibition of rat intestinal cellobiase assessed as production of p-nitrophenol ... 21546253
Unchecked Ki = 39000.0 nM 4.41 Competitive inhibition of bovine liver cytosolic beta-glucosidase using beta-D-g... 26361824
Unchecked Ki = 70000.0 nM 4.16 Competitive inhibition of baker's yeast isomaltase after 10 to 30 mins by Linewe... 26361824
Beta-glucosidase A IC50 = 100000.0 nM 4.0 Concentration that causes 50% inhibition of mammalian cellobiase beta-glucosidas... 7966130
Unchecked IC50 = 100000.0 nM 4.0 Inhibition of Wistar rat intestinal cellobiase by glucose B-test 9157194

Literature References

PubMed DOI Target Context # Activities
21546253 10.1016/j.bmc.2011.04.011 Unchecked 8
9157194 10.1021/np960646y Unchecked 8
26361824 10.1016/j.ejmech.2015.08.038 Unchecked 7
7966130 10.1021/jm00048a006 Beta-galactosidase 6
7966130 10.1021/jm00048a006 Neutral alpha-glucosidase AB 4
7966130 10.1021/jm00048a006 Acidic alpha-glucosidase 3
24900342 10.1021/ml200050s Ceramide glucosyltransferase 2
21546253 10.1016/j.bmc.2011.04.011 Sucrase-isomaltase, intestinal 2
7966130 10.1021/jm00048a006 Beta-glucosidase A 2
7966130 10.1021/jm00048a006 Trehalase 2
7966130 10.1021/jm00048a006 Lactase/phlorizin hydrolase 1
9157194 10.1021/np960646y Sucrase-isomaltase, intestinal 1
9544568 10.1021/np970277l Mus musculus 1
21546253 10.1016/j.bmc.2011.04.011 Lactase/phlorizin hydrolase 1
7966130 10.1021/jm00048a006 Tissue alpha-L-fucosidase 1
7966130 10.1021/jm00048a006 Alpha-glucosidase 1
21546253 10.1016/j.bmc.2011.04.011 Lysosomal acid glucosylceramidase 1
21546253 10.1016/j.bmc.2011.04.011 Tissue alpha-L-fucosidase 1
26361824 10.1016/j.ejmech.2015.08.038 Alpha-mannosidase 1
7966130 10.1021/jm00048a006 Unchecked 1

Data from ChEMBL 36 via Core Engine