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Compound Detail

CHEMBL1818433

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

Basic Information

ChEMBL ID CHEMBL1818433
Phase Preclinical
Structure Type MOL
InChI Key QPYJXFZUIJOGNX-PBXRRBTRSA-N
7
Targets
14
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

147.2
MW (Da)
-2.08
ALogP
4
HBA
4
HBD
72.7
PSA (Ų)
0.34
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 C6H13NO3
MW 147.17
Aromatic Rings 0
Heavy Atoms 10
NP-Likeness 1.60

Activity Summary

IC50 9 meas. best 6.62
Ki 5 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-galactosidase
CHEMBL1293264
 Ki 7.51 7.51 31.0 1
Beta-galactosidase
CHEMBL2522
 IC50 6.62 5.77 240.0 2
Unchecked
CHEMBL612545
 Ki 6.54 6.54 290.0 2
Lactase/phlorizin hydrolase
CHEMBL3389
 IC50 6.29 6.29 510.0 1
Unchecked
CHEMBL612545
 IC50 5.5 5.425 3200.0 2
Beta-galactosidase
CHEMBL3482
 Ki 5.0 5.0 10000.0 1
Beta-galactosidase
CHEMBL3482
 IC50 4.68 4.68 21000.0 1
Lysosomal acid glucosylceramidase
CHEMBL2179
 IC50 4.27 4.27 54000.0 1
Glucosylceramidase
CHEMBL1275219
 IC50 4.2 4.2 63000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-galactosidase Ki = 31.0 nM 7.51 Inhibition of Escherichia coli lacZ beta-galactosidase using 4-nitrophenyl-beta-... 26838810
Beta-galactosidase IC50 = 240.0 nM 6.62 Inhibition of beta-galactosidase in human PBMC using 4-methylumbelliferyl beta-D... 27750150
Unchecked Ki = 290.0 nM 6.54 Inhibition of Agrobacterium sp. beta-galactosidase using 4-nitrophenyl-beta-D-ga... 26838810
Unchecked Ki = 290.0 nM 6.54 Inhibition of Agrobacterium sp. beta-glucosidase preincubated up to 5 mins follo... 26838810
Lactase/phlorizin hydrolase IC50 = 510.0 nM 6.29 Inhibition of rat intestinal lactase assessed as production of p-nitrophenol by ... 21546253
Unchecked IC50 = 3200.0 nM 5.5 Inhibition of almond beta-glucosidase assessed as production of 4-methylumbellif... 21546253
Unchecked IC50 = 4500.0 nM 5.35 Inhibition of rat intestinal cellobiase assessed as production of p-nitrophenol ... 21546253
Beta-galactosidase Ki = 10000.0 nM 5.0 Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galacto... 26838810
Beta-galactosidase IC50 = 12000.0 nM 4.92 Inhibition of beta-galactosidase in human PBMC using 4-methylumbelliferyl beta-D... 27750150
Beta-galactosidase IC50 = 21000.0 nM 4.68 Inhibition of bovine liver beta-galactosidase assessed as production of p-nitrop... 21546253
Lysosomal acid glucosylceramidase IC50 = 54000.0 nM 4.27 Inhibition of human lysosome beta-glucosidase assessed as production of 4-methyl... 21546253
Glucosylceramidase IC50 = 63000.0 nM 4.2 Inhibition of bovine liver beta-glucosidase assessed as production of 4-methylum... 21546253

Literature References

PubMed DOI Target Context # Activities
21546253 10.1016/j.bmc.2011.04.011 Unchecked 8
26838810 10.1016/j.bmcl.2016.01.059 Unchecked 3
21546253 10.1016/j.bmc.2011.04.011 Sucrase-isomaltase, intestinal 2
26838810 10.1016/j.bmcl.2016.01.059 Beta-galactosidase 2
27750150 10.1016/j.ejmech.2016.09.095 Beta-galactosidase 2
21546253 10.1016/j.bmc.2011.04.011 Lactase/phlorizin hydrolase 1
21546253 10.1016/j.bmc.2011.04.011 Tissue alpha-L-fucosidase 1
21546253 10.1016/j.bmc.2011.04.011 Glucosylceramidase 1
21546253 10.1016/j.bmc.2011.04.011 Lysosomal acid glucosylceramidase 1
21546253 10.1016/j.bmc.2011.04.011 Beta-galactosidase 1
26838810 10.1016/j.bmcl.2016.01.059 Alpha-galactosidase A 1

Data from ChEMBL 36 via Core Engine