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Compound Detail

CHEMBL2114189

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

Basic Information

ChEMBL ID CHEMBL2114189
Phase Preclinical
Structure Type MOL
InChI Key DPKVFORGPDPGQG-HSUXUTPPSA-N
6
Targets
16
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

131.2
MW (Da)
-0.91
ALogP
3
HBA
3
HBD
52.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H13NO2
MW 131.18
Aromatic Rings 0
Heavy Atoms 9
NP-Likeness 2.23

Activity Summary

IC50 14 meas. best 5.32
Ki 2 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trehalase
CHEMBL3248
 IC50 5.32 4.96 4800.0 2
Neutral alpha-glucosidase C
CHEMBL3635
 IC50 5.24 5.24 5800.0 1
Unchecked
CHEMBL612545
 Ki 5.01 4.735 9700.0 2
Unchecked
CHEMBL612545
 IC50 4.7 4.7 20000.0 1
Neutral alpha-glucosidase AB
CHEMBL2519
 IC50 4.34 4.195 46000.0 4
Acidic alpha-glucosidase
CHEMBL3513
 IC50 4.26 4.13 55000.0 2
Alpha-glucosidase
CHEMBL2974
 IC50 4.05 4.05 89000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trehalase IC50 = 4800.0 nM 5.32 Concentration that causes 50% inhibition of mammalian trehalase was determined i... 7966130
Neutral alpha-glucosidase C IC50 = 5800.0 nM 5.24 Concentration that causes 50% inhibition of mammalian alpha-glucosidase (isomalt... 7966130
Unchecked Ki = 9700.0 nM 5.01 Tested for competitive inhibition of ER-alpha-glucosidase II 7966130
Unchecked IC50 = 20000.0 nM 4.7 Concentration that causes 50% inhibition of mammalian alpha-glucosidase (endopla... 7966130
Trehalase IC50 = 25000.0 nM 4.6 Concentration that causes 50% inhibition of mammalian trehalase was determined i... 7966130
Unchecked Ki = 35000.0 nM 4.46 Tested for competitive inhibition of golgi-alpha-mannosidase II 7966130
Neutral alpha-glucosidase AB IC50 = 46000.0 nM 4.34 Concentration that causes 50% inhibition of mammalian alpha-mannosidase (golgi I... 7966130
Neutral alpha-glucosidase AB IC50 = 53000.0 nM 4.28 Concentration that causes 50% inhibition of mammalian alpha-mannosidase (golgi I... 7966130
Acidic alpha-glucosidase IC50 = 55000.0 nM 4.26 Concentration that causes 50% inhibition of mammalian alpha-glucosidase (maltase... 7966130
Neutral alpha-glucosidase AB IC50 = 84000.0 nM 4.08 Concentration that causes 50% inhibition of mammalian alpha-mannosidase was dete... 7966130
Neutral alpha-glucosidase AB IC50 = 84000.0 nM 4.08 Concentration that causes 50% inhibition of soluble mammalian alpha-mannosidase ... 7966130
Alpha-glucosidase IC50 = 89000.0 nM 4.05 Inhibition of mammalian alpha-glucosidase (lysosomal) was determined in bovine l... 7966130
Acidic alpha-glucosidase IC50 = 100000.0 nM 4.0 Concentration that causes 50% inhibition of mammalian alpha-glucosidase (lysosom... 7966130

Literature References

PubMed DOI Target Context # Activities
7966130 10.1021/jm00048a006 Neutral alpha-glucosidase AB 5
7966130 10.1021/jm00048a006 Beta-galactosidase 4
7966130 10.1021/jm00048a006 Unchecked 3
7966130 10.1021/jm00048a006 Acidic alpha-glucosidase 2
7966130 10.1021/jm00048a006 Trehalase 2
7966130 10.1021/jm00048a006 Beta-glucosidase A 2
7966130 10.1021/jm00048a006 Neutral alpha-glucosidase C 1
7966130 10.1021/jm00048a006 Alpha-glucosidase 1
7966130 10.1021/jm00048a006 Tissue alpha-L-fucosidase 1
7966130 10.1021/jm00048a006 Lactase/phlorizin hydrolase 1

Data from ChEMBL 36 via Core Engine