Compound Detail

CHEMBL457221

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O=C(N[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3ccccc3)[C@H]2O)[C@@H]1O)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL457221
Phase	Preclinical
Structure Type	MOL
InChI Key	ZDIRJFZMLIDEQX-YJYVSZKDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

564.6

MW (Da)

-1.81

ALogP

HBA

HBD

198.0

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 4 meas. best 5.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Galectin-3 CHEMBL4531	Kd	5.37	5.37	4300.0	1
Galectin-7 CHEMBL5008	Kd	5.37	5.37	4300.0	1
Galectin-9 CHEMBL5474	Kd	5.16	5.16	7000.0	1
Galectin-1 CHEMBL4915	Kd	4.46	4.46	35000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Galectin-3	Kd	=	4300.0	nM	5.37	Binding affinity to galectin 3 at 20 degC by fluorescence polarization assay	19053747
Galectin-7	Kd	=	4300.0	nM	5.37	Binding affinity to galectin 7 at 0 degC by fluorescence polarization assay	19053747
Galectin-9	Kd	=	7000.0	nM	5.16	Binding affinity to galectin 9N terminal domain at 0 degC by fluorescence polari...	19053747
Galectin-1	Kd	=	35000.0	nM	4.46	Binding affinity to galectin 1 at 0 degC by fluorescence polarization assay	19053747

PubMed	DOI	Target Context	# Activities
19053747	10.1021/jm801077j	Galectin-3	1
19053747	10.1021/jm801077j	Galectin-1	1
19053747	10.1021/jm801077j	Galectin-9	1
19053747	10.1021/jm801077j	Galectin-7	1
19053747	10.1021/jm801077j	Galectin-8	1

Data from ChEMBL 36 via Core Engine