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Compound Detail

CHEMBL1093264

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

Basic Information

ChEMBL ID CHEMBL1093264
Name KOTALANOL
Phase Preclinical
Structure Type MOL
InChI Key OMKXVFDVAGCPBS-GTEYUELZSA-N
4
Targets
22
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

424.4
MW (Da)
-6.02
ALogP
12
HBA
8
HBD
228.3
PSA (Ų)
0.09
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H24O12S2
MW 424.45
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 2.00

Activity Summary

IC50 12 meas. best 6.12
Ki 10 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.38 6.91 42.0 5
Maltase-glucoamylase
CHEMBL2074
 Ki 6.72 6.72 190.0 2
Sucrase-isomaltase, intestinal
CHEMBL3114
 Ki 6.38 5.88 420.0 2
Acidic alpha-glucosidase
CHEMBL3513
 Ki 6.27 6.27 540.0 1
Sucrase-isomaltase, intestinal
CHEMBL3114
 IC50 6.12 5.6613 750.0 8
Acidic alpha-glucosidase
CHEMBL3513
 IC50 5.18 5.15 6600.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 42.0 nM 7.38 Inhibition of mouse his-tagged ctSI expressed in Sf9 cells assessed as amount of... 21669536
Unchecked Ki = 64.0 nM 7.19 Inhibition of mouse his-tagged ctMGAM-N2 expressed in Sf9 cells assessed as amou... 21669536
Unchecked Ki = 92.0 nM 7.04 Inhibition of mouse his-tagged ctMGAM-N20 expressed in Sf9 cells assessed as amo... 21669536
Unchecked Ki = 190.0 nM 6.72 Inhibition of human ntMGAM expressed in Drosophila S2 cells assessed as amount o... 21669536
Maltase-glucoamylase Ki = 190.0 nM 6.72 Inhibition of human recombinant N-terminal subunit of maltase-glucoamylase after... 20970346
Maltase-glucoamylase Ki = 190.0 nM 6.72 Inhibition of recombinant human maltase glucoamylase N-terminal catalytic domain 20363144
Sucrase-isomaltase, intestinal Ki = 420.0 nM 6.38 Inhibition of rat intestinal sucrase 18547114
Acidic alpha-glucosidase Ki = 540.0 nM 6.27 Inhibition of rat intestinal maltase 18547114
Unchecked Ki = 600.0 nM 6.22 Inhibition of human ntSI expressed in Drosophila S2 cells assessed as amount of ... 21669536
Sucrase-isomaltase, intestinal IC50 = 750.0 nM 6.12 Inhibition of rat small intestinal sucrase after 30 mins 21420866
Sucrase-isomaltase, intestinal IC50 = 750.0 nM 6.12 Inhibition of rat small intestinal sucrase after 30 mins by glucose-oxidase meth... 23031648
Sucrase-isomaltase, intestinal IC50 = 750.0 nM 6.12 Inhibition of rat intestinal sucrase 21345683
Sucrase-isomaltase, intestinal IC50 = 1370.0 nM 5.86 Inhibition of rat intestinal sucrase 18547114
Sucrase-isomaltase, intestinal Ki = 4200.0 nM 5.38 Inhibition of rat intestinal isomaltase 18547114
Sucrase-isomaltase, intestinal IC50 = 4480.0 nM 5.35 Inhibition of rat intestinal isomaltase 18547114
Sucrase-isomaltase, intestinal IC50 = 5700.0 nM 5.24 Inhibition of rat small intestinal isomaltase after 30 mins by glucose-oxidase m... 23031648
Sucrase-isomaltase, intestinal IC50 = 5700.0 nM 5.24 Inhibition of rat small intestinal isomaltase after 30 mins 21420866
Sucrase-isomaltase, intestinal IC50 = 5700.0 nM 5.24 Inhibition of rat intestinal isomaltase 21345683
Acidic alpha-glucosidase IC50 = 6600.0 nM 5.18 Inhibition of rat intestinal maltase 18547114
Acidic alpha-glucosidase IC50 = 7200.0 nM 5.14 Inhibition of rat small intestinal maltase after 30 mins by glucose-oxidase meth... 23031648

Literature References

PubMed DOI Target Context # Activities
21669536 10.1016/j.bmc.2011.05.033 Unchecked 11
18547114 10.1021/np070604h Sucrase-isomaltase, intestinal 4
18547114 10.1021/np070604h Acidic alpha-glucosidase 2
21345683 10.1016/j.bmc.2011.01.052 Sucrase-isomaltase, intestinal 2
21420866 10.1016/j.bmc.2011.02.028 Sucrase-isomaltase, intestinal 2
23031648 10.1016/j.bmc.2012.09.006 Sucrase-isomaltase, intestinal 2
20363144 10.1016/j.bmc.2010.03.027 Maltase-glucoamylase 1
20970346 10.1016/j.bmc.2010.09.059 Maltase-glucoamylase 1
21345683 10.1016/j.bmc.2011.01.052 Acidic alpha-glucosidase 1
21420866 10.1016/j.bmc.2011.02.028 Acidic alpha-glucosidase 1
23031648 10.1016/j.bmc.2012.09.006 Acidic alpha-glucosidase 1

Data from ChEMBL 36 via Core Engine