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Compound Detail

CHEMBL75971

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CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL75971
Phase Preclinical
Structure Type MOL
InChI Key AAKDPDFZMNYDLR-XZBKPIIZSA-N
7
Targets
15
Activities
3
Assay Types
2
PK Parameters
17
Publications
0
Known Names

Molecular Properties

177.2
MW (Da)
-2.62
ALogP
5
HBA
4
HBD
84.2
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 C7H15NO4
MW 177.20
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness 2.01

Activity Summary

IC50 10 meas. best 7.4
Ki 4 meas. best 7.7
EC50 1 meas. best 4.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sucrase-isomaltase, intestinal
CHEMBL3114
 Ki 7.7 7.7 20.0 1
Sucrase-isomaltase, intestinal
CHEMBL3114
 IC50 7.4 6.38 40.0 2
Lysosomal alpha-glucosidase
CHEMBL2608
 Ki 7.23 6.805 59.0 2
Maltase-glucoamylase
CHEMBL2074
 IC50 6.92 6.92 120.0 1
Unchecked
CHEMBL612545
 IC50 5.82 5.26 1500.0 2
Lactase/phlorizin hydrolase
CHEMBL3389
 IC50 5.36 5.36 4400.0 1
Unchecked
CHEMBL612545
 Ki 5.24 5.24 5800.0 1
Trehalase
CHEMBL3248
 IC50 4.55 4.55 28000.0 1
Lysosomal alpha-glucosidase
CHEMBL1667668
 EC50 4.13 4.13 74500.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.7 hr Rattus norvegicus
T1/2 3.5 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sucrase-isomaltase, intestinal Ki = 20.0 nM 7.7 Tested in vitro for the inhibition constant against rat small intestinal sucrase -
Sucrase-isomaltase, intestinal IC50 = 40.0 nM 7.4 Inhibition of Sucrase in rat intestinal brush border membranes by D-glucose oxid... 7608901
Lysosomal alpha-glucosidase Ki = 59.0 nM 7.23 Inhibition of human GAA using 4-methylumbelliferyl-alpha-D-glucopyranoside as su... 35072486
Maltase-glucoamylase IC50 = 120.0 nM 6.92 Inhibition of Glycosidases (maltase) in rat intestinal brush border membranes by... 7608901
Lysosomal alpha-glucosidase Ki = 420.0 nM 6.38 Tested in vitro for the inhibition constant against human lysosomal alpha-glucos... -
Unchecked IC50 = 1500.0 nM 5.82 Inhibition of lysosomal Alpha-Glucosidase II in rat liver 7608901
Sucrase-isomaltase, intestinal IC50 = 4400.0 nM 5.36 Inhibition of Glycosidases (isomaltase)in rat intestinal brush border membranes ... 7608901
Lactase/phlorizin hydrolase IC50 = 4400.0 nM 5.36 Inhibition of Glycosidases (lactase)in rat intestinal brush border membranes by ... 7608901
Unchecked Ki = 5800.0 nM 5.24 Competitive Inhibitory activity against Endoplasmic reticulum Alpha-Glucosidase ... 7608901
Unchecked IC50 = 20000.0 nM 4.7 Inhibition of endoplasmic reticulum Alpha-Glucosidase II in rat liver 7608901
Trehalase IC50 = 28000.0 nM 4.55 Inhibition of Glycosidases (trehalase)in rat intestinal brush border membranes b... 7608901
Lysosomal alpha-glucosidase EC50 = 74500.0 nM 4.13 Enzyme Activity Assay: Cells were washed two times with 200 μL dPBS followed by ... -

Literature References

PubMed DOI Target Context # Activities
7608901 10.1021/jm00013a012 Unchecked 4
7608901 10.1021/jm00013a012 Sucrase-isomaltase, intestinal 2
7608901 10.1021/jm00013a012 MOLT-4 2
7608901 10.1021/jm00013a012 MT4 2
7608901 10.1021/jm00013a012 Alpha-mannosidase 2 2
7608901 10.1021/jm00013a012 Lactase/phlorizin hydrolase 1
7608901 10.1021/jm00013a012 Alpha-mannosidase 2C1 1
7608901 10.1021/jm00013a012 Mannosidase 2, alpha B1 1
7608901 10.1021/jm00013a012 Trehalase 1
7608901 10.1021/jm00013a012 Maltase-glucoamylase 1
- 10.1016/S0960-894X(97)00012-7 Sucrase-isomaltase, intestinal 1
- 10.1016/S0960-894X(97)00012-7 Rattus norvegicus 1
- 10.1016/S0960-894X(97)00012-7 Lysosomal alpha-glucosidase 1
- 10.1016/S0960-894X(97)00012-7 ADMET 1
- 10.1016/S0960-894X(97)00012-7 Unchecked 1
17417631 10.1038/nchembio873 Unchecked 1
35072486 10.1021/acs.jmedchem.1c01673 Lysosomal alpha-glucosidase 1

Data from ChEMBL 36 via Core Engine