Compound Detail

CHEMBL1253742

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CCCCNC(=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)NCCCC)nn4)[C@H]3O)[C@@H]2O)nn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1253742
Phase	Preclinical
Structure Type	MOL
InChI Key	MVTBKMFCNHAEHU-YJYVSZKDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

658.7

MW (Da)

-2.68

ALogP

HBA

HBD

259.5

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 4 meas. best 7.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Galectin-3 CHEMBL4531	Kd	7.54	7.54	29.0	1
Galectin-9 CHEMBL5474	Kd	5.96	5.96	1100.0	1
Galectin-7 CHEMBL5008	Kd	5.27	5.27	5400.0	1
Galectin-8 CHEMBL5475	Kd	4.24	4.24	58000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Galectin-3	Kd	=	29.0	nM	7.54	Binding affinity to human galectin 3 at 20 degC by competitive fluorescence pola...	20538469
Galectin-9	Kd	=	1100.0	nM	5.96	Binding affinity to human galectin 9 N-terminal domain at 20 degC by competitive...	20538469
Galectin-7	Kd	=	5400.0	nM	5.27	Binding affinity to human galectin 7 at 4 degC by competitive fluorescence polar...	20538469
Galectin-8	Kd	=	58000.0	nM	4.24	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