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Compound Detail

CHEMBL52011

THIODIGALACTOSIDE
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OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL52011
Name THIODIGALACTOSIDE
Phase Preclinical
Structure Type MOL
InChI Key SYKYBMOFPMXDRQ-ZFDCCPEWSA-N
6
Targets
29
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
-4.68
ALogP
11
HBA
8
HBD
180.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H22O10S
MW 358.37
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 0.88

Activity Summary

Kd 28 meas. best 4.62
IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.4 5.4 4000.0 1
Galectin-1
CHEMBL4523183
 Kd 4.62 4.62 24000.0 1
Galectin-1
CHEMBL4915
 Kd 4.62 4.45 24000.0 3
Galectin-9
CHEMBL5474
 Kd 4.42 4.41 38000.0 4
Galectin-3
CHEMBL4531
 Kd 4.37 4.3257 43000.0 7
Galectin-8
CHEMBL5475
 Kd 4.21 4.21 61000.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4000.0 nM 5.4 Inhibitory concentration against Escherichia coli heat-labile enterotoxin (LT) b... 10346930
Galectin-1 Kd = 24000.0 nM 4.62 Binding affinity to galectin-1 (unknown origin) by fluorescence polarization ass... 23281927
Galectin-1 Kd = 24000.0 nM 4.62 Competitive binding affinity to rat galectin-1 after 5 mins in presence of fluor... 27500311
Galectin-1 Kd = 24000.0 nM 4.62 Binding affinity to human galectin-1 by fluorescence polarization analysis 35427125
Galectin-9 Kd = 38000.0 nM 4.42 Binding affinity to galectin 9N terminal domain at 0 degC by fluorescence polari... 19053747
Galectin-9 Kd = 38000.0 nM 4.42 Binding affinity to human galectin 9 N-terminal domain at 20 degC by competitive... 20538469
Galectin-9 Kd = 38000.0 nM 4.42 Competitive binding affinity to human galectin-9 N-terminal after 5 mins in pres... 27500311
Galectin-9 Kd = 42000.0 nM 4.38 Competitive binding affinity to recombinant human galectin-9 C-terminal after 5 ... 27500311
Galectin-3 Kd = 43000.0 nM 4.37 Binding affinity to galectin-3 (unknown origin) by fluorescence polarization ass... 23281927
Galectin-3 Kd = 44200.0 nM 4.36 Binding affinity to recombinant human galectin-3 carbohydrate-recognition domain... 37658813
Galectin-3 Kd = 49000.0 nM 4.31 Binding affinity to galectin 3 at 20 degC by fluorescence polarization assay 19053747
Galectin-3 Kd = 49000.0 nM 4.31 Binding affinity to human galectin-3 assessed as dissociation constant by fluore... 37658813
Galectin-3 Kd = 49000.0 nM 4.31 Binding affinity to human galectin-3 by fluorescence polarization assay 35427125
Galectin-3 Kd = 49000.0 nM 4.31 Competitive binding affinity to human galectin-3 after 5 mins in presence of flu... 27500311
Galectin-3 Kd = 49000.0 nM 4.31 Binding affinity to human galectin 3 at 20 degC by competitive fluorescence pola... 20538469
Galectin-8 Kd = 61000.0 nM 4.21 Binding affinity to galectin 8N terminal domain at 20 degC by fluorescence polar... 19053747
Galectin-8 Kd = 61000.0 nM 4.21 Binding affinity to human galectin 8 N-terminal domain at 20 degC by competitive... 20538469
Galectin-8 Kd = 61000.0 nM 4.21 Competitive binding affinity to human galectin-8 N-terminal after 5 mins in pres... 27500311
Galectin-8 Kd = 61000.0 nM 4.21 Binding affinity to human galectin-8N by fluorescence polarization assay 35427125
Galectin-8 Kd = 61000.0 nM 4.21 Binding affinity to human N-terminal galectin 8 (4 to 158 residues) expressed in... 39140038

Literature References

PubMed DOI Target Context # Activities
37658813 10.1021/acs.jmedchem.3c00882 Galectin-3 5
23281927 10.1021/jm301677r Galectin-3 2
35427125 10.1021/acs.jmedchem.1c01296 Galectin-4 2
27500311 10.1021/acs.jmedchem.6b00957 Galectin-9 2
27500311 10.1021/acs.jmedchem.6b00957 Galectin-4 2
23281927 10.1021/jm301677r Unchecked 2
20538469 10.1016/j.bmc.2010.05.040 Galectin-3 1
20538469 10.1016/j.bmc.2010.05.040 Galectin-7 1
20538469 10.1016/j.bmc.2010.05.040 Galectin-8 1
20538469 10.1016/j.bmc.2010.05.040 Galectin-9 1
10346930 10.1021/jm980472c Unchecked 1
19053747 10.1021/jm801077j Galectin-7 1
23281927 10.1021/jm301677r Galectin-1 1
27500311 10.1021/acs.jmedchem.6b00957 Galectin-2 1
19053747 10.1021/jm801077j Galectin-9 1
19053747 10.1021/jm801077j Galectin-8 1
39140038 10.1021/acsmedchemlett.4c00212 Galectin-8 1
27500311 10.1021/acs.jmedchem.6b00957 Galectin-3 1
27500311 10.1021/acs.jmedchem.6b00957 Galectin-7 1
19053747 10.1021/jm801077j Galectin-3 1

Data from ChEMBL 36 via Core Engine