Compound Detail

CHEMBL3972664

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CCc1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(SC)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3972664
Phase	Preclinical
Structure Type	MOL
InChI Key	MJKMCXPZRFJSEC-ILYVXUQDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

410.5

MW (Da)

0.46

ALogP

HBA

HBD

128.1

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium/glucose cotransporter 2 CHEMBL3884	IC50	7.29	6.79	51.2	2
Sodium/glucose cotransporter 1 CHEMBL4979	IC50	6.42	6.42	378.0	1

Parameter	Value	Units	Species
CL	4.8	mL.min-1.g-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium/glucose cotransporter 2	IC50	=	51.2	nM	7.29	Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction in [14C]...	33581390
Sodium/glucose cotransporter 1	IC50	=	378.0	nM	6.42	Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction in [14C]...	33581390
Sodium/glucose cotransporter 2	IC50	=	509.0	nM	6.29	Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction in uptak...	-

PubMed	DOI	Target Context	# Activities
33581390	10.1016/j.bmc.2021.116033	Sodium/glucose cotransporter 2	1
33581390	10.1016/j.bmc.2021.116033	Sodium/glucose cotransporter 1	1
33581390	10.1016/j.bmc.2021.116033	Unchecked	1
33581390	10.1016/j.bmc.2021.116033	ADMET	1

Data from ChEMBL 36 via Core Engine