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Compound Detail

CHEMBL1258529

NEOPONKORANOL
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OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1258529
Name NEOPONKORANOL
Phase Preclinical
Structure Type MOL
InChI Key ATEIRTWZLSRKMU-QSNVPFCCSA-M
Parent Compound CHEMBL1618145
Active Moiety CHEMBL1618145
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
-4.86
ALogP
8
HBA
8
HBD
161.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H23ClO8S
MW 350.82
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 2.31

Activity Summary

Ki 5 meas. best 7.37
IC50 3 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Maltase-glucoamylase
CHEMBL2074
 Ki 7.37 7.37 43.0 2
Unchecked
CHEMBL612545
 Ki 7.02 7.02 96.0 1
Sucrase-isomaltase, intestinal
CHEMBL2748
 Ki 6.99 6.755 103.0 2
Sucrase-isomaltase, intestinal
CHEMBL3114
 IC50 6.0 5.925 1000.0 2
Acidic alpha-glucosidase
CHEMBL3513
 IC50 5.29 5.29 5100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Maltase-glucoamylase Ki = 43.0 nM 7.37 Inhibition of human recombinant N-terminal domain of maltase-glucoamylase after ... 20801033
Maltase-glucoamylase Ki = 43.0 nM 7.37 Inhibition of human recombinant N-terminal maltase-glucoamylase by Lineweaver-Bu... 21924903
Unchecked Ki = 96.0 nM 7.02 Inhibition of human recombinant C-terminal subunit of maltase-glucoamylase-N20 b... 21924903
Sucrase-isomaltase, intestinal Ki = 103.0 nM 6.99 Inhibition of human recombinant C-terminal Sucrase-isomaltase by Lineweaver-Burk... 21924903
Sucrase-isomaltase, intestinal Ki = 302.0 nM 6.52 Inhibition of human recombinant N-terminal Sucrase-isomaltase by Lineweaver-Burk... 21924903
Sucrase-isomaltase, intestinal IC50 = 1000.0 nM 6.0 Inhibition of rat intestinal sucrase 21345683
Sucrase-isomaltase, intestinal IC50 = 1400.0 nM 5.85 Inhibition of rat intestinal isomaltase 21345683
Acidic alpha-glucosidase IC50 = 5100.0 nM 5.29 Inhibition of rat intestinal maltase 21345683

Literature References

PubMed DOI Target Context # Activities
21345683 10.1016/j.bmc.2011.01.052 Sucrase-isomaltase, intestinal 2
21924903 10.1016/j.bmcl.2011.08.069 Unchecked 2
21924903 10.1016/j.bmcl.2011.08.069 Sucrase-isomaltase, intestinal 2
20801033 10.1016/j.bmcl.2010.08.020 Maltase-glucoamylase 1
21345683 10.1016/j.bmc.2011.01.052 Acidic alpha-glucosidase 1
21924903 10.1016/j.bmcl.2011.08.069 Maltase-glucoamylase 1

Data from ChEMBL 36 via Core Engine