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Compound Detail

CHEMBL4446622

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O=c1oc2ccccc2cc1CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cc4ccccc4oc3=O)[C@H]2O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4446622
Phase Preclinical
Structure Type MOL
InChI Key NUVVBMDSAGKGGC-PBGHOUHASA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

674.7
MW (Da)
-0.02
ALogP
15
HBA
6
HBD
218.7
PSA (Ų)
0.12
QED
3
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H34O14S
MW 674.68
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness 0.51

Activity Summary

Kd 14 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Galectin-3
CHEMBL4531
 Kd 7.04 5.728 91.0 5
Galectin-9
CHEMBL5474
 Kd 5.8 5.71 1600.0 2
Galectin-7
CHEMBL4523143
 Kd 5.3 5.3 5000.0 1
Galectin-2
CHEMBL5977
 Kd 5.16 5.16 6900.0 1
Galectin-8
CHEMBL5475
 Kd 4.96 4.96 11000.0 1
Galectin-1
CHEMBL4915
 Kd 4.8 4.8 16000.0 1
Galectin-4
CHEMBL1671608
 Kd 4.39 4.39 41000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Galectin-3 Kd = 91.0 nM 7.04 Competitive binding affinity to recombinant human galectin-3 after 5 mins in pre... 27500311
Galectin-3 Kd = 270.0 nM 6.57 Competitive binding affinity to recombinant human galectin-3 K176L mutant after ... 27500311
Galectin-9 Kd = 1600.0 nM 5.8 Competitive binding affinity to recombinant human galectin-9 N-terminal after 5 ... 27500311
Galectin-9 Kd = 2400.0 nM 5.62 Competitive binding affinity to recombinant human galectin-9 C-terminal after 5 ... 27500311
Galectin-3 Kd = 3000.0 nM 5.52 Competitive binding affinity to recombinant human galectin-3 R144K mutant after ... 27500311
Galectin-7 Kd = 5000.0 nM 5.3 Competitive binding affinity to recombinant mouse galectin-7 after 5 mins in pre... 27500311
Galectin-3 Kd = 6100.0 nM 5.21 Competitive binding affinity to recombinant human galectin-3 R144S mutant after ... 27500311
Galectin-2 Kd = 6900.0 nM 5.16 Competitive binding affinity to recombinant human galectin-2 after 5 mins in pre... 27500311
Galectin-8 Kd = 11000.0 nM 4.96 Competitive binding affinity to recombinant human galectin-8 N-terminal after 5 ... 27500311
Galectin-1 Kd = 16000.0 nM 4.8 Competitive binding affinity to recombinant human galectin-1 after 5 mins in pre... 27500311
Galectin-4 Kd = 41000.0 nM 4.39 Competitive binding affinity to recombinant human galectin-4 N-terminal after 5 ... 27500311
Galectin-3 Kd = 50000.0 nM 4.3 Competitive binding affinity to recombinant human galectin-3 R186S mutant after ... 27500311

Literature References

PubMed DOI Target Context # Activities
27500311 10.1021/acs.jmedchem.6b00957 Mus musculus 10
27500311 10.1021/acs.jmedchem.6b00957 Galectin-3 6
27500311 10.1021/acs.jmedchem.6b00957 Galectin-4 2
27500311 10.1021/acs.jmedchem.6b00957 Galectin-9 2
27500311 10.1021/acs.jmedchem.6b00957 Galectin-1 1
27500311 10.1021/acs.jmedchem.6b00957 Galectin-2 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 No relevant target 1

Data from ChEMBL 36 via Core Engine