Compound Detail

CHEMBL3972306

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Cc1cc(=O)oc2cc(OCCCCn3cc(CCCCN4C[C@H](O)[C@@H](O)[C@H](O)[C@H]4CO)nn3)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3972306
Phase	Preclinical
Structure Type	MOL
InChI Key	VDPRGUYPFVCTHF-USXZWKKNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

516.6

MW (Da)

0.63

ALogP

HBA

HBD

154.3

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.38	5.875	42.0	4
Sucrase-isomaltase, intestinal CHEMBL3114	IC50	6.27	6.06	540.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	42.0	nM	7.38	Inhibition of rice alpha-glucosidase assessed as reduction in production of D-gl...	27956035
Unchecked	IC50	=	150.0	nM	6.82	Inhibition of rat small intestinal brush border membrane maltase assessed as red...	27956035
Sucrase-isomaltase, intestinal	IC50	=	540.0	nM	6.27	Inhibition of rat small intestinal brush border membrane sucrase assessed as red...	27956035
Sucrase-isomaltase, intestinal	IC50	=	1400.0	nM	5.85	Inhibition of rat small intestinal brush border membrane isomaltase assessed as ...	27956035
Unchecked	IC50	=	9300.0	nM	5.03	Inhibition of almond beta-glucosidase assessed as reduction in production of D-g...	27956035
Unchecked	IC50	=	53600.0	nM	4.27	Inhibition of rat small intestinal brush border membrane cellobiase assessed as ...	27956035

PubMed	DOI	Target Context	# Activities
27956035	10.1016/j.bmc.2016.11.053	Unchecked	4
27956035	10.1016/j.bmc.2016.11.053	Sucrase-isomaltase, intestinal	2

Data from ChEMBL 36 via Core Engine