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Compound Detail

CHEMBL469844

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

Basic Information

ChEMBL ID CHEMBL469844
Phase Preclinical
Structure Type MOL
InChI Key PFYHYHZGDNWFIF-KAZBKCHUSA-N
6
Targets
24
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

163.2
MW (Da)
-2.97
ALogP
5
HBA
5
HBD
93.0
PSA (Ų)
0.30
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C6H13NO4
MW 163.17
Aromatic Rings 0
Heavy Atoms 11
NP-Likeness 1.93

Activity Summary

IC50 21 meas. best 6.16
Ki 3 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysosomal acid glucosylceramidase
CHEMBL2179
 Ki 6.7 6.7 200.0 2
Alpha-galactosidase A
CHEMBL2524
 Ki 6.3 6.3 500.0 1
Alpha-galactosidase A
CHEMBL2524
 IC50 6.16 6.08 690.0 5
Alpha-galactosidase
CHEMBL5217
 IC50 6.11 6.11 780.0 1
Unchecked
CHEMBL612545
 IC50 5.48 4.5557 3300.0 7
Lactase/phlorizin hydrolase
CHEMBL3389
 IC50 5.14 5.14 7200.0 1
Beta-glucosidase A
CHEMBL4622
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysosomal acid glucosylceramidase Ki = 200.0 nM 6.7 Inhibitory activity against Agrobacterium sp. Beta-glucosidase employing fluores... 11392550
Lysosomal acid glucosylceramidase Ki = 200.0 nM 6.7 Tested for inhibitory activity against Beta-glucosidase from Agrobacterium speci... 11327590
Alpha-galactosidase A Ki = 500.0 nM 6.3 Competitive inhibition of human lysosome alpha-galactosidase by Lineweaver-Burke... 20457528
Alpha-galactosidase A IC50 = 690.0 nM 6.16 Inhibition of human lysosome alpha-galactosidase assessed as p-nitrophenol relea... 20457528
Alpha-galactosidase A IC50 = 750.0 nM 6.12 Inhibition of human recombinant lysosomal alpha GAL-A using 4-methylberiilyl alp... 27474919
Alpha-galactosidase A IC50 = 750.0 nM 6.12 Inhibition of recombinant human alpha GAL-A using 4-methylumbelliferyl alpha-D-g... 27744182
Alpha-galactosidase IC50 = 780.0 nM 6.11 Inhibition of coffee bean alpha-galactosidase assessed as p-nitrophenol release ... 20457528
Alpha-galactosidase A IC50 = 1000.0 nM 6.0 Inhibition of recombinant human alpha GAL-A using 4-methylumbelliferyl alpha-D-g... 27744182
Alpha-galactosidase A IC50 = 1000.0 nM 6.0 Inhibition of human recombinant lysosomal alpha GAL-A using 4-methylberiilyl alp... 27474919
Unchecked IC50 = 3300.0 nM 5.48 Inhibition of bovine liver beta-galactosidase 16124768
Lactase/phlorizin hydrolase IC50 = 7200.0 nM 5.14 Inhibition of rat intestinal lactase assessed as p-nitrophenol release by spectr... 20457528
Unchecked IC50 = 7800.0 nM 5.11 Inhibition of almond beta-glucosidase 16124768
Beta-glucosidase A IC50 = 19000.0 nM 4.72 Inhibition of Caldocellum saccharolyticum beta-glucosidase assessed as p-nitroph... 20457528
Unchecked IC50 = 40000.0 nM 4.4 Inhibition of almond beta-glucosidase assessed as p-nitrophenol release at pH 5 ... 20457528
Unchecked IC50 = 40000.0 nM 4.4 Inhibition of Almond beta-glucosidase 37125736
Unchecked IC50 = 64000.0 nM 4.19 Inhibition of jack bean alpha-mannosidase assessed as p-nitrophenol release at p... 20457528
Unchecked IC50 = 66000.0 nM 4.18 Inhibition of yeast alpha-glucosidase assessed as p-nitrophenol release at pH 6.... 20457528
Unchecked IC50 = 74000.0 nM 4.13 Inhibition of rat intestinal maltase assessed as D-glucose release at pH 5.8 aft... 20457528

Literature References

PubMed DOI Target Context # Activities
20457528 10.1016/j.bmc.2010.04.048 Unchecked 7
20457528 10.1016/j.bmc.2010.04.048 Alpha-galactosidase A 6
27744182 10.1016/j.ejmech.2016.10.004 Alpha-galactosidase A 3
27474919 10.1016/j.ejmech.2016.07.025 Alpha-galactosidase A 3
16124768 10.1021/np050157a Unchecked 2
20457528 10.1016/j.bmc.2010.04.048 Beta-mannosidase 1
37125736 10.1021/acs.jnatprod.3c00046 Unchecked 1
37125736 10.1021/acs.jnatprod.3c00046 Alpha-galactosidase 1
27744182 10.1016/j.ejmech.2016.10.004 Lymphocyte 1
27474919 10.1016/j.ejmech.2016.07.025 NON-PROTEIN TARGET 1
20457528 10.1016/j.bmc.2010.04.048 Jurkat 1
20457528 10.1016/j.bmc.2010.04.048 Uncharacterized protein 1
20457528 10.1016/j.bmc.2010.04.048 Tissue alpha-L-fucosidase 1
11327590 10.1016/s0960-894x(01)00126-3 Lysosomal acid glucosylceramidase 1
20457528 10.1016/j.bmc.2010.04.048 Lactase/phlorizin hydrolase 1
20457528 10.1016/j.bmc.2010.04.048 Alpha-galactosidase 1
20457528 10.1016/j.bmc.2010.04.048 Beta-glucosidase A 1
20457528 10.1016/j.bmc.2010.04.048 Probable alpha-glucosidase Os06g0675700 1
11392550 10.1016/s0960-894x(01)00209-8 Lysosomal acid glucosylceramidase 1

Data from ChEMBL 36 via Core Engine