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Compound Detail

CHEMBL1669631

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CC(=O)N[C@H]1[C@@H](OCCCCCCCCCCCCS)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1669631
Phase Preclinical
Structure Type MOL
InChI Key IRUGNGIDNXATAJ-AGTZLAJMSA-N
3
Targets
10
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names

Molecular Properties

583.7
MW (Da)
-0.40
ALogP
12
HBA
8
HBD
187.4
PSA (Ų)
0.08
QED
3
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H49NO11S
MW 583.74
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 1.21

Activity Summary

Kd 10 meas. best 9.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Galectin-8
CHEMBL5475
 Kd 9.64 8.2225 0.2 4
Galectin-4
CHEMBL1671608
 Kd 6.11 6.005 777.0 4
Galectin-3
CHEMBL4531
 Kd 5.66 5.66 2200.0 2

Pharmacokinetic Data

Parameter Value Units Species
Ka 5670.0 1/M.sec Homo sapiens
Ka 2330.0 1/M.sec Homo sapiens
Ka 111000.0 1/M.sec Homo sapiens
Ka 9370.0 1/M.sec Homo sapiens
Ka 48700.0 1/M.sec Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Galectin-8 Kd = 0.23 nM 9.64 Binding affinity to human galectin-8 component 1 by surface plasmon resonance me... 21237642
Galectin-8 Kd = 0.233 nM 9.63 Binding affinity to human galectin-8 component 1 by surface plasmon resonance me... 21237642
Galectin-8 Kd = 49.0 nM 7.31 Binding affinity to human galectin-8 component 2 by surface plasmon resonance me... 21237642
Galectin-8 Kd = 490.0 nM 6.31 Binding affinity to human galectin-8 component 2 by surface plasmon resonance me... 21237642
Galectin-4 Kd = 780.0 nM 6.11 Binding affinity to human galectin-4 component 2 by surface plasmon resonance me... 21237642
Galectin-4 Kd = 777.0 nM 6.11 Binding affinity to human galectin-4 component 2 by surface plasmon resonance me... 21237642
Galectin-4 Kd = 1260.0 nM 5.9 Binding affinity to human galectin-4 component 1 by surface plasmon resonance me... 21237642
Galectin-4 Kd = 1260.0 nM 5.9 Binding affinity to human galectin-4 component 1 by surface plasmon resonance me... 21237642
Galectin-3 Kd = 2200.0 nM 5.66 Binding affinity to human galectin-3 by surface plasmon resonance method 21237642
Galectin-3 Kd = 2200.0 nM 5.66 Binding affinity to human galectin-3 by surface plasmon resonance method 21237642

Literature References

PubMed DOI Target Context # Activities
21237642 10.1016/j.bmcl.2010.12.049 Galectin-8 9
21237642 10.1016/j.bmcl.2010.12.049 Galectin-4 9
21237642 10.1016/j.bmcl.2010.12.049 Galectin-3 5
21237642 10.1016/j.bmcl.2010.12.049 Galectin-7 1
21237642 10.1016/j.bmcl.2010.12.049 Galectin-2 1
21237642 10.1016/j.bmcl.2010.12.049 Galectin-1 1

Data from ChEMBL 36 via Core Engine