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Compound Detail

CHEMBL1641739

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

Basic Information

ChEMBL ID CHEMBL1641739
Phase Preclinical
Structure Type MOL
InChI Key ZBUKLPRLOKVWJG-JBDRJPRFSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

189.2
MW (Da)
-0.77
ALogP
4
HBA
4
HBD
72.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H19NO3
MW 189.25
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 2.09

Activity Summary

IC50 10 meas. best 7.5
Ki 1 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sucrase-isomaltase, intestinal
CHEMBL3114
 IC50 7.5 6.415 32.0 6
Acidic alpha-glucosidase
CHEMBL3513
 Ki 7.07 7.07 85.0 1
Acidic alpha-glucosidase
CHEMBL3513
 IC50 6.89 6.8267 130.0 3
Unchecked
CHEMBL612545
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sucrase-isomaltase, intestinal IC50 = 32.0 nM 7.5 Inhibition of Wistar rat small intestine sucrase after 30 mins 21185187
Sucrase-isomaltase, intestinal IC50 = 32.0 nM 7.5 Inhibition of rat intestinal sucrase using sucrose as substrate 23106358
Sucrase-isomaltase, intestinal IC50 = 32.0 nM 7.5 Inhibition of Wistar rat intestinal sucrase assessed as inhibition of D-glucose ... 24973028
Acidic alpha-glucosidase Ki = 85.0 nM 7.07 Competitive inhibition of rat intestinal maltase by Lineweaver-Burk plot analysi... 23106358
Unchecked IC50 = 130.0 nM 6.89 Inhibition of rat N-terminal maltase-glucoamylase catalytic domain 23106358
Acidic alpha-glucosidase IC50 = 130.0 nM 6.89 Inhibition of rat intestinal maltase using moltose as substrate 23106358
Acidic alpha-glucosidase IC50 = 130.0 nM 6.89 Inhibition of Wistar rat intestinal maltase assessed as inhibition of D-glucose ... 24973028
Acidic alpha-glucosidase IC50 = 200.0 nM 6.7 Inhibition of Wistar rat small intestine maltase after 30 mins 21185187
Sucrase-isomaltase, intestinal IC50 = 4700.0 nM 5.33 Inhibition of Wistar rat small intestine isomaltase after 30 mins 21185187
Sucrase-isomaltase, intestinal IC50 = 4700.0 nM 5.33 Inhibition of rat intestinal isomaltase using isomaltase as substrate 23106358
Sucrase-isomaltase, intestinal IC50 = 4700.0 nM 5.33 Inhibition of Wistar rat intestinal isomaltase assessed as inhibition of D-gluco... 24973028

Literature References

PubMed DOI Target Context # Activities
23106358 10.1021/jm301304e Mus musculus 6
21185187 10.1016/j.bmcl.2010.11.112 Sucrase-isomaltase, intestinal 2
24973028 10.1016/j.bmcl.2014.06.001 Sucrase-isomaltase, intestinal 2
23106358 10.1021/jm301304e Unchecked 2
23106358 10.1021/jm301304e Acidic alpha-glucosidase 2
23106358 10.1021/jm301304e Sucrase-isomaltase, intestinal 2
24973028 10.1016/j.bmcl.2014.06.001 Acidic alpha-glucosidase 1
21185187 10.1016/j.bmcl.2010.11.112 Acidic alpha-glucosidase 1
23106358 10.1021/jm301304e Glucosylceramidase 1
23106358 10.1021/jm301304e Lysosomal acid glucosylceramidase 1
23106358 10.1021/jm301304e Lactase/phlorizin hydrolase 1
23106358 10.1021/jm301304e Beta-galactosidase 1
23106358 10.1021/jm301304e Trehalase 1
23106358 10.1021/jm301304e Uncharacterized protein 1
23106358 10.1021/jm301304e Lysosomal alpha-glucosidase 1
21185187 10.1016/j.bmcl.2010.11.112 Lactase/phlorizin hydrolase 1
21185187 10.1016/j.bmcl.2010.11.112 Unchecked 1

Data from ChEMBL 36 via Core Engine