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Compound Detail

CHEMBL1684162

NEOSALACINOL
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[O-][C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1684162
Name NEOSALACINOL
Phase Preclinical
Structure Type MOL
InChI Key RPLSMILMVIUFAQ-DORWBKLESA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
-4.22
ALogP
6
HBA
5
HBD
124.2
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H18O6S
MW 254.30
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 2.38

Activity Summary

IC50 11 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sucrase-isomaltase, intestinal
CHEMBL3114
 IC50 6.52 6.205 300.0 4
Unchecked
CHEMBL612545
 IC50 6.52 5.6525 300.0 4
Acidic alpha-glucosidase
CHEMBL3513
 IC50 5.1 5.1 8000.0 2
Maltase-glucoamylase
CHEMBL2074
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sucrase-isomaltase, intestinal IC50 = 300.0 nM 6.52 Inhibition of rat intestinal isomaltase 21345683
Sucrase-isomaltase, intestinal IC50 = 300.0 nM 6.52 Inhibition of rat small intestinal isomaltase after 30 mins by glucose-oxidase m... 21454075
Unchecked IC50 = 300.0 nM 6.52 Inhibition of rat intestinal isomaltase using isomaltose as substrate incubated ... 33347966
Sucrase-isomaltase, intestinal IC50 = 1300.0 nM 5.89 Inhibition of rat intestinal sucrase 21345683
Sucrase-isomaltase, intestinal IC50 = 1300.0 nM 5.89 Inhibition of rat small intestinal sucrase after 30 mins by glucose-oxidase meth... 21454075
Unchecked IC50 = 1300.0 nM 5.89 Inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30... 33347966
Unchecked IC50 = 7943.28 nM 5.1 Inhibition of alpha glucosidase 20598536
Acidic alpha-glucosidase IC50 = 8000.0 nM 5.1 Inhibition of rat intestinal maltase 21345683
Acidic alpha-glucosidase IC50 = 8000.0 nM 5.1 Inhibition of rat small intestinal maltase after 30 mins by glucose-oxidase meth... 21454075
Unchecked IC50 = 8000.0 nM 5.1 Inhibition of rat intestinal maltase using maltose as substrate incubated for 30... 33347966
Maltase-glucoamylase IC50 = 9000.0 nM 5.05 Inhibition of human intestinal maltase using maltose as substrate incubated for ... 33347966

Literature References

PubMed DOI Target Context # Activities
33347966 10.1016/j.bmcl.2020.127751 Unchecked 3
21345683 10.1016/j.bmc.2011.01.052 Sucrase-isomaltase, intestinal 2
21454075 10.1016/j.bmcl.2011.02.109 Sucrase-isomaltase, intestinal 2
20598536 10.1016/j.bmcl.2010.06.059 Unchecked 1
21345683 10.1016/j.bmc.2011.01.052 Acidic alpha-glucosidase 1
21454075 10.1016/j.bmcl.2011.02.109 Acidic alpha-glucosidase 1
33347966 10.1016/j.bmcl.2020.127751 Maltase-glucoamylase 1

Data from ChEMBL 36 via Core Engine