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Compound Detail

CHEMBL80254

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

Basic Information

ChEMBL ID CHEMBL80254
Phase Preclinical
Structure Type MOL
InChI Key OQEBIHBLFRADNM-UOWFLXDJSA-N
18
Targets
81
Activities
2
Assay Types
30
PK Parameters
20
Publications
0
Known Names

Molecular Properties

133.2
MW (Da)
-2.33
ALogP
4
HBA
4
HBD
72.7
PSA (Ų)
0.32
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 C5H11NO3
MW 133.15
Aromatic Rings 0
Heavy Atoms 9
NP-Likeness 2.76

Activity Summary

IC50 69 meas. best 6.96
Ki 12 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.96 5.5476 110.0 17
Glucoamylase, intracellular sporulation-specific
CHEMBL1075248
 IC50 6.82 6.82 150.0 1
Unchecked
CHEMBL612545
 Ki 6.77 5.366 170.0 5
Mus musculus
CHEMBL375
 Ki 6.41 6.41 392.0 1
Glycogen phosphorylase, muscle form
CHEMBL4696
 Ki 6.4 6.4 400.0 1
Glycogen phosphorylase, liver form
CHEMBL2568
 Ki 6.4 6.4 400.0 1
Alpha-glucosidase MAL62
CHEMBL4357
 IC50 6.08 6.08 840.0 1
Glycogen phosphorylase, liver form
CHEMBL3239
 IC50 6.0 5.98 1000.0 2
Hepatocyte
CHEMBL613362
 IC50 6.0 5.6833 1000.0 3
Alpha-glucosidase
CHEMBL5291954
 IC50 5.6 5.6 2500.0 1
Uncharacterized protein
CHEMBL2176863
 IC50 5.6 5.6 2500.0 1
Sucrase-isomaltase, intestinal
CHEMBL3114
 IC50 5.51 4.9656 3100.0 9
Glycogen debranching enzyme
CHEMBL5272
 IC50 5.08 5.08 8400.0 2
Lysosomal alpha-glucosidase
CHEMBL2608
 Ki 4.85 4.85 14000.0 1
Acidic alpha-glucosidase
CHEMBL3513
 IC50 4.82 4.4467 15000.0 3
Trehalase
CHEMBL3248
 IC50 4.6 4.6 25000.0 1
Alpha-mannosidase 2
CHEMBL2257
 Ki 4.46 4.46 35000.0 1
Alpha-mannosidase 2
CHEMBL2257
 IC50 4.34 4.34 46000.0 1
Maltase-glucoamylase
CHEMBL2074
 IC50 4.26 4.255 55000.0 2
Lysosomal alpha-glucosidase
CHEMBL2608
 IC50 4.25 4.25 56000.0 1
Alpha-mannosidase 2C1
CHEMBL2852
 IC50 4.0 4.0 100000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 0.387 ng.hr.mL-1 Rattus norvegicus
AUC 2.82 ng.hr.mL-1 Rattus norvegicus
AUC 2.64 ng.hr.mL-1 Rattus norvegicus
AUC 26.1 ng.hr.mL-1 Rattus norvegicus
AUC 49.2 ng.hr.mL-1 Rattus norvegicus
AUC 103.0 ng.hr.mL-1 Rattus norvegicus
AUC 9.66 ng.hr.mL-1 Macaca fascicularis
AUC 40.2 ng.hr.mL-1 Macaca fascicularis
AUC 146.0 ng.hr.mL-1 Macaca fascicularis
CL 25.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 5.813 nM Rattus norvegicus
Cmax 20.05 nM Rattus norvegicus
Cmax 12.84 nM Rattus norvegicus
Cmax 79.61 nM Rattus norvegicus
Cmax 156.97 nM Rattus norvegicus
Cmax 298.91 nM Rattus norvegicus
Cmax 10.51 nM Macaca fascicularis
Cmax 36.5 nM Macaca fascicularis
Cmax 155.46 nM Macaca fascicularis
Cmax 300.0 nM Rattus norvegicus
F 89.0 % Rattus norvegicus
F 89.0 % Rattus norvegicus
T1/2 0.8 hr Rattus norvegicus
Tmax 0.354 hr Rattus norvegicus
Tmax 0.125 hr Rattus norvegicus
Tmax 1.25 hr Rattus norvegicus
Tmax 1.33 hr Rattus norvegicus
Tmax 0.688 hr Rattus norvegicus
Tmax 0.938 hr Rattus norvegicus
Tmax 3.5 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 110.0 nM 6.96 Inhibition of yeast isomaltase alpha-glucosidase assessed as p-nitrophenol relea... 11858756
Glucoamylase, intracellular sporulation-specific IC50 = 150.0 nM 6.82 Inhibition of yeast alpha-D-glucosidase 17434740
Unchecked IC50 = 150.0 nM 6.82 Inhibition of Saccharomyces cerevisiae alpha-glucosidase assessed as reduction i... 31927314
Unchecked IC50 = 150.0 nM 6.82 Inhibition of yeast alpha-glucosidase assessed as release of p-nitrophenol using... 35255314
Unchecked Ki = 170.0 nM 6.77 Competitive inhibition of baker's yeast alpha-glucosidase using alpha-D-glycopyr... 26361824
Unchecked IC50 = 180.0 nM 6.75 Inhibition of yeast alpha-glucosidase 18258441
Mus musculus Ki = 392.0 nM 6.41 Inhibition of glycogen phosphorylase in ob/ob mouse 23378626
Glycogen phosphorylase, muscle form Ki = 400.0 nM 6.4 Inhibition of rabbit muscle glycogen phosphorylase using tritium-labeled glycoge... 26708111
Glycogen phosphorylase, liver form Ki = 400.0 nM 6.4 Inhibitory activity against pig Liver glycogen phosphorylase a 15214781
Unchecked IC50 = 430.0 nM 6.37 Inhibition of rabbit muscle glycogen phosphorylase b 18258441
Alpha-glucosidase MAL62 IC50 = 840.0 nM 6.08 Inhibition of yeast maltase alpha-glucosidase assessed as p-nitrophenol release ... 11858756
Hepatocyte IC50 = 1000.0 nM 6.0 Inhibition of glucagon-stimulated glycogenolysis in Wistar rat hepatocytes asses... 18258441
Glycogen phosphorylase, liver form IC50 = 1000.0 nM 6.0 Inhibition of glycogen phosphorylase in rat hepatocytes assessed as reduction in... 23378626
Hepatocyte IC50 = 1000.0 nM 6.0 Inhibition of basal glycogenolysis in rat primary hepatocytes 18595718
Glycogen phosphorylase, liver form IC50 = 1100.0 nM 5.96 Inhibition of glycogen phosphorylase in rat hepatocytes assessed as reduction in... 23378626
Unchecked IC50 = 1200.0 nM 5.92 Inhibition of yeast alpha-glucosidase assessed as p-nitrophenol release by spect... 11858756
Unchecked IC50 = 1500.0 nM 5.82 Inhibition of rat intestinal maltase assessed as released D-glucose incubated fo... 37314161
Uncharacterized protein IC50 = 2500.0 nM 5.6 Inhibition of pig kidney trehalase assessed as p-nitrophenol release by spectrop... 11858756
Unchecked IC50 = 2500.0 nM 5.6 Inhibition of yeast alpha-glucosidase assessed as reduction of p-nitrophenol rel... 35675756
Alpha-glucosidase IC50 = 2500.0 nM 5.6 Inhibition of yeast alpha-glucosidase 37314161

Literature References

PubMed DOI Target Context # Activities
23378626 10.1124/dmd.112.050591 Rattus norvegicus 26
35675756 10.1016/j.ejmech.2022.114499 Unchecked 12
23378626 10.1124/dmd.112.050591 ADMET 12
23378626 10.1124/dmd.112.050591 Cynomolgus monkey 12
35255314 10.1016/j.ejmech.2022.114230 Unchecked 11
26361824 10.1016/j.ejmech.2015.08.038 Unchecked 7
11858756 10.1021/np010360f Unchecked 5
37314161 10.1021/acs.jmedchem.3c00637 Unchecked 5
36542959 10.1016/j.bmc.2022.117129 Lysosomal alpha-glucosidase 4
7608901 10.1021/jm00013a012 Unchecked 4
37314161 10.1021/acs.jmedchem.3c00637 Lysosomal alpha-glucosidase 4
18258441 10.1016/j.bmc.2008.01.032 Unchecked 4
18258441 10.1016/j.bmc.2008.01.032 Sucrase-isomaltase, intestinal 3
31927314 10.1016/j.ejmech.2020.112034 Unchecked 3
23454829 10.1124/dmd.112.050617 Rattus norvegicus 3
7608901 10.1021/jm00013a012 MOLT-4 2
17434740 10.1016/j.bmc.2007.03.073 Unchecked 2
7608901 10.1021/jm00013a012 Alpha-mannosidase 2 2
7608901 10.1021/jm00013a012 Sucrase-isomaltase, intestinal 2
23378626 10.1124/dmd.112.050591 Glycogen phosphorylase, liver form 2

Data from ChEMBL 36 via Core Engine