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Compound Detail

CHEMBL222396

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

Basic Information

ChEMBL ID CHEMBL222396
Name VALIOLAMINE
Phase Preclinical
Structure Type MOL
InChI Key VDLOJRUTNRJDJO-ZYNSJIGGSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

193.2
MW (Da)
-3.48
ALogP
6
HBA
6
HBD
127.2
PSA (Ų)
0.26
QED
1
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 C7H15NO5
MW 193.20
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 2.74

Activity Summary

IC50 10 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sucrase-isomaltase, intestinal
CHEMBL2748
 IC50 7.31 7.31 49.0 1
Unchecked
CHEMBL612545
 IC50 7.31 5.6767 49.0 3
Sucrase-isomaltase, intestinal
CHEMBL3114
 IC50 6.16 5.92 690.0 2
Maltase-glucoamylase
CHEMBL2074
 IC50 5.66 5.66 2200.0 1
Acidic alpha-glucosidase
CHEMBL3513
 IC50 4.75 4.75 18000.0 1
Glycogen debranching enzyme
CHEMBL5273
 IC50 4.51 4.51 31000.0 1
Lysosomal alpha-glucosidase
CHEMBL2608
 IC50 4.24 4.24 57000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sucrase-isomaltase, intestinal IC50 = 49.0 nM 7.31 Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against p... 3519969
Unchecked IC50 = 49.0 nM 7.31 Inhibition of pig intestinal sucrase 18595718
Sucrase-isomaltase, intestinal IC50 = 690.0 nM 6.16 Inhibition of rat intestinal brush border membrane sucrase 18595718
Sucrase-isomaltase, intestinal IC50 = 2100.0 nM 5.68 Inhibition of rat intestinal brush border membrane isomaltase 18595718
Maltase-glucoamylase IC50 = 2200.0 nM 5.66 Inhibitory activity against porcine maltase 3519969
Unchecked IC50 = 2200.0 nM 5.66 Inhibition of pig intestinal maltase 18595718
Acidic alpha-glucosidase IC50 = 18000.0 nM 4.75 Inhibition of rat intestinal brush border membrane maltase 18595718
Glycogen debranching enzyme IC50 = 31000.0 nM 4.51 Inhibition of rabbit muscle amylo-1,6-glucosidase 18595718
Lysosomal alpha-glucosidase IC50 = 57000.0 nM 4.24 Inhibition of human lysosomal alpha-glucosidase 18595718
Unchecked IC50 = 87390.0 nM 4.06 Inhibition of full length human recombinant Endoplasmic reticulum alpha-glucosid... 34870992

Literature References

PubMed DOI Target Context # Activities
18595718 10.1016/j.bmc.2008.06.026 Unchecked 3
18595718 10.1016/j.bmc.2008.06.026 Sucrase-isomaltase, intestinal 2
34870992 10.1021/acs.jmedchem.1c01377 Unchecked 2
3519969 10.1021/jm00156a023 Maltase-glucoamylase 1
3519969 10.1021/jm00156a023 Sucrase-isomaltase, intestinal 1
18595718 10.1016/j.bmc.2008.06.026 Acidic alpha-glucosidase 1
18595718 10.1016/j.bmc.2008.06.026 Lysosomal alpha-glucosidase 1
18595718 10.1016/j.bmc.2008.06.026 Lysosomal acid glucosylceramidase 1
18595718 10.1016/j.bmc.2008.06.026 Glycogen debranching enzyme 1
34870992 10.1021/acs.jmedchem.1c01377 Vero 1
34870992 10.1021/acs.jmedchem.1c01377 dengue virus type 1 1
34870992 10.1021/acs.jmedchem.1c01377 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine