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Compound Detail

CHEMBL4872829

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O=C(O)c1ccc2nc(CO[C@@H]3[C@@H](O)[C@@H](Sc4ccc(Cl)c(Cl)c4)O[C@H](CO)[C@@H]3O)[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4872829
Phase Preclinical
Structure Type MOL
InChI Key ULXYWOSGYPHZDE-RMMBEPAUSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

515.4
MW (Da)
2.68
ALogP
8
HBA
5
HBD
145.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20Cl2N2O7S
MW 515.37
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.23

Activity Summary

Kd 10 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Galectin-8
CHEMBL5475
 Kd 5.55 5.55 2800.0 1
Galectin-3
CHEMBL4531
 Kd 5.39 5.39 4100.0 1
Galectin-9
CHEMBL5474
 Kd 4.89 4.82 13000.0 2
Galectin-7
CHEMBL5008
 Kd 4.37 4.37 43000.0 1
Galectin-4
CHEMBL1671608
 Kd 4.11 4.11 78000.0 1
Galectin-1
CHEMBL4915
 Kd 4.06 4.06 87000.0 1
Galectin-2
CHEMBL5977
 Kd 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Galectin-8 Kd = 2800.0 nM 5.55 Binding affinity to human galactin-8 N terminal domain assessed as dissociation ... 34225180
Galectin-3 Kd = 4100.0 nM 5.39 Binding affinity to human galactin-3 assessed as dissociation constant by compet... 34225180
Galectin-9 Kd = 13000.0 nM 4.89 Binding affinity to human galactin-9 N terminal domain assessed as dissociation ... 34225180
Galectin-9 Kd = 18000.0 nM 4.75 Binding affinity to human galactin-9 C terminal domain assessed as dissociation ... 34225180
Galectin-7 Kd = 43000.0 nM 4.37 Binding affinity to human galactin-7 assessed as dissociation constant by compet... 34225180
Galectin-4 Kd = 78000.0 nM 4.11 Binding affinity to human galactin-4 N terminal domain assessed as dissociation ... 34225180
Galectin-1 Kd = 87000.0 nM 4.06 Binding affinity to human galactin-1 assessed as dissociation constant by compet... 34225180
Galectin-2 Kd = 100000.0 nM 4.0 Binding affinity to human galactin-2 assessed as dissociation constant by compet... 34225180

Literature References

PubMed DOI Target Context # Activities
34225180 10.1016/j.ejmech.2021.113664 Galectin-8 2
34225180 10.1016/j.ejmech.2021.113664 Galectin-4 2
34225180 10.1016/j.ejmech.2021.113664 Galectin-9 2
34225180 10.1016/j.ejmech.2021.113664 Unchecked 2
34225180 10.1016/j.ejmech.2021.113664 Galectin-3 1
34225180 10.1016/j.ejmech.2021.113664 Galectin-1 1
34225180 10.1016/j.ejmech.2021.113664 Galectin-2 1
34225180 10.1016/j.ejmech.2021.113664 Galectin-7 1

Data from ChEMBL 36 via Core Engine