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Compound Detail

CHEMBL444662

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O=C(N[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3ccc4ccccc4c3)[C@H]2O)[C@@H]1O)c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL444662
Phase Preclinical
Structure Type MOL
InChI Key GQWSITVOKHOLLL-SCODVAETSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

664.7
MW (Da)
0.50
ALogP
11
HBA
8
HBD
198.0
PSA (Ų)
0.13
QED
3
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H36N2O10S
MW 664.73
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness 0.13

Activity Summary

Kd 8 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Galectin-3
CHEMBL4531
 Kd 6.8 6.285 160.0 2
Galectin-9
CHEMBL5474
 Kd 6.14 6.14 730.0 2
Galectin-7
CHEMBL4523143
 Kd 5.77 5.77 1700.0 1
Galectin-7
CHEMBL5008
 Kd 5.77 5.77 1700.0 1
Galectin-1
CHEMBL4915
 Kd 5.02 5.02 9600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Galectin-3 Kd = 160.0 nM 6.8 Competitive binding affinity to recombinant human galectin-3 after 5 mins in pre... 27500311
Galectin-9 Kd = 730.0 nM 6.14 Binding affinity to galectin 9N terminal domain at 0 degC by fluorescence polari... 19053747
Galectin-9 Kd = 730.0 nM 6.14 Competitive binding affinity to recombinant human galectin-9 N-terminal after 5 ... 27500311
Galectin-3 Kd = 1700.0 nM 5.77 Binding affinity to galectin 3 at 20 degC by fluorescence polarization assay 19053747
Galectin-7 Kd = 1700.0 nM 5.77 Binding affinity to galectin 7 at 0 degC by fluorescence polarization assay 19053747
Galectin-7 Kd = 1700.0 nM 5.77 Competitive binding affinity to recombinant mouse galectin-7 after 5 mins in pre... 27500311
Galectin-1 Kd = 9600.0 nM 5.02 Binding affinity to galectin 1 at 0 degC by fluorescence polarization assay 19053747
Galectin-1 Kd = 9600.0 nM 5.02 Competitive binding affinity to recombinant human galectin-1 after 5 mins in pre... 27500311

Literature References

PubMed DOI Target Context # Activities
19053747 10.1021/jm801077j Galectin-3 1
19053747 10.1021/jm801077j Galectin-1 1
19053747 10.1021/jm801077j Galectin-8 1
19053747 10.1021/jm801077j Galectin-9 1
19053747 10.1021/jm801077j Galectin-7 1
27500311 10.1021/acs.jmedchem.6b00957 Galectin-1 1
27500311 10.1021/acs.jmedchem.6b00957 Galectin-3 1
27500311 10.1021/acs.jmedchem.6b00957 Galectin-7 1
27500311 10.1021/acs.jmedchem.6b00957 Galectin-8 1
27500311 10.1021/acs.jmedchem.6b00957 Galectin-9 1

Data from ChEMBL 36 via Core Engine