Compound Detail

CHEMBL1253745

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COCCNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCCOC)nn4)[C@H]3O)[C@@H]2O)nn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1253745
Phase	Preclinical
Structure Type	MOL
InChI Key	IGZMVQIQMLJKRT-XHUDOCLYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

662.7

MW (Da)

-4.98

ALogP

HBA

HBD

277.9

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 4 meas. best 6.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Galectin-3 CHEMBL4531	Kd	6.6	6.6	250.0	1
Galectin-9 CHEMBL5474	Kd	5.64	5.64	2300.0	1
Galectin-7 CHEMBL5008	Kd	5.33	5.33	4700.0	1
Galectin-8 CHEMBL5475	Kd	4.05	4.05	90000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Galectin-3	Kd	=	250.0	nM	6.6	Binding affinity to human galectin 3 at 20 degC by competitive fluorescence pola...	20538469
Galectin-9	Kd	=	2300.0	nM	5.64	Binding affinity to human galectin 9 N-terminal domain at 20 degC by competitive...	20538469
Galectin-7	Kd	=	4700.0	nM	5.33	Binding affinity to human galectin 7 at 4 degC by competitive fluorescence polar...	20538469
Galectin-8	Kd	=	90000.0	nM	4.05	Binding affinity to human galectin 8 N-terminal domain at 20 degC by competitive...	20538469

PubMed	DOI	Target Context	# Activities
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

Data from ChEMBL 36 via Core Engine