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Compound Detail

CHEMBL2177695

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

Basic Information

ChEMBL ID CHEMBL2177695
Phase Preclinical
Structure Type MOL
InChI Key IIHXPVAHXKBRBL-RKQHYHRCSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

275.4
MW (Da)
0.15
ALogP
5
HBA
5
HBD
93.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H29NO4
MW 275.39
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 1.73

Activity Summary

IC50 13 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sucrase-isomaltase, intestinal
CHEMBL3114
 IC50 6.92 6.37 120.0 2
Lysosomal alpha-glucosidase
CHEMBL2608
 IC50 6.22 6.22 600.0 1
Unchecked
CHEMBL612545
 IC50 6.16 5.275 700.0 4
Acidic alpha-glucosidase
CHEMBL3513
 IC50 5.68 5.68 2100.0 1
Alpha-galactosidase
CHEMBL5217
 IC50 5.48 5.48 3300.0 1
Alpha-glucosidase
CHEMBL5291954
 IC50 4.15 4.15 71000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sucrase-isomaltase, intestinal IC50 = 120.0 nM 6.92 Inhibition of rat intestinal isomaltase using isomaltase as substrate 23106358
Lysosomal alpha-glucosidase IC50 = 600.0 nM 6.22 Inhibition of human lysosomal alpha-glucosidase 37125736
Unchecked IC50 = 700.0 nM 6.16 Inhibition of rice alpha glucosidase 37125736
Sucrase-isomaltase, intestinal IC50 = 1500.0 nM 5.82 Inhibition of rat intestinal sucrase using sucrose as substrate 23106358
Unchecked IC50 = 1700.0 nM 5.77 Inhibition of rat intestinal maltase 37125736
Acidic alpha-glucosidase IC50 = 2100.0 nM 5.68 Inhibition of rat intestinal maltase using moltose as substrate 23106358
Alpha-galactosidase IC50 = 3300.0 nM 5.48 Inhibition of coffee bean alpha-galactosidase 37125736
Unchecked IC50 = 13000.0 nM 4.89 Inhibition of human lysosomal alpha-galactosidase 37125736
Unchecked IC50 = 52000.0 nM 4.28 Inhibition of bovine liver beta-galactosidase 37125736
Alpha-glucosidase IC50 = 71000.0 nM 4.15 Inhibition of yeast alpha-glucosidase 37125736

Literature References

PubMed DOI Target Context # Activities
37125736 10.1021/acs.jnatprod.3c00046 Unchecked 12
23106358 10.1021/jm301304e Sucrase-isomaltase, intestinal 2
23106358 10.1021/jm301304e Acidic alpha-glucosidase 1
37125736 10.1021/acs.jnatprod.3c00046 Alpha-glucosidase 1
37125736 10.1021/acs.jnatprod.3c00046 Lysosomal alpha-glucosidase 1
37125736 10.1021/acs.jnatprod.3c00046 Alpha-galactosidase 1
37125736 10.1021/acs.jnatprod.3c00046 Alpha-mannosidase 1
37125736 10.1021/acs.jnatprod.3c00046 Tissue alpha-L-fucosidase 1
37125736 10.1021/acs.jnatprod.3c00046 Beta-glucuronidase 1

Data from ChEMBL 36 via Core Engine