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Compound Detail

CHEMBL2418233

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O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2418233
Phase Preclinical
Structure Type MOL
InChI Key DDRGILNOFBBNCL-JUNGZKGVSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

326.3
MW (Da)
-1.13
ALogP
8
HBA
6
HBD
147.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18O8
MW 326.30
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.94

Activity Summary

Ki 4 meas. best 4.65
IC50 3 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Radical scavenging activity
CHEMBL613712
 IC50 6.96 6.96 110.0 1
Acidic alpha-glucosidase
CHEMBL3513
 IC50 5.28 5.28 5310.0 1
Sucrase-isomaltase, intestinal
CHEMBL3114
 Ki 4.65 4.485 22400.0 2
Acidic alpha-glucosidase
CHEMBL3513
 Ki 4.62 4.405 23800.0 2
Sucrase-isomaltase, intestinal
CHEMBL3114
 IC50 4.36 4.36 43650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Radical scavenging activity IC50 = 110.0 nM 6.96 Antioxidant activity assessed as DPPH radical scavenging activity after 15 mins ... 23811091
Acidic alpha-glucosidase IC50 = 5310.0 nM 5.28 Inhibition of rat intestine maltase using maltose as substrate incubated for 10 ... 23811091
Sucrase-isomaltase, intestinal Ki = 22400.0 nM 4.65 Competitive inhibition of rat intestine sucrase using sucrose as substrate by Li... 23811091
Acidic alpha-glucosidase Ki = 23800.0 nM 4.62 Competitive inhibition of rat intestine maltase using maltose as substrate by Li... 23811091
Sucrase-isomaltase, intestinal IC50 = 43650.0 nM 4.36 Inhibition of rat intestine sucrase using sucrose as substrate incubated for 10 ... 23811091
Sucrase-isomaltase, intestinal Ki = 47500.0 nM 4.32 Non-competitive inhibition of rat intestine sucrase using sucrose as substrate b... 23811091
Acidic alpha-glucosidase Ki = 64500.0 nM 4.19 Non-competitive inhibition of rat intestine maltase using maltose as substrate b... 23811091

Literature References

PubMed DOI Target Context # Activities
23811091 10.1016/j.ejmech.2013.05.047 Sucrase-isomaltase, intestinal 3
23811091 10.1016/j.ejmech.2013.05.047 Acidic alpha-glucosidase 3
23811091 10.1016/j.ejmech.2013.05.047 Radical scavenging activity 1
23811091 10.1016/j.ejmech.2013.05.047 Unchecked 1

Data from ChEMBL 36 via Core Engine