Compound Detail

CHEMBL1779341

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CCCn1c(CN2C(=O)COc3c(C)cc(C)cc32)nnc1-c1ccccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1779341
Phase	Preclinical
Structure Type	MOL
InChI Key	MVJVDYKYYNCJKS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

377.4

MW (Da)

3.29

ALogP

HBA

HBD

73.1

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium/glucose cotransporter 2 CHEMBL4316	IC50	8.46	8.46	3.5	1
Sodium/glucose cotransporter 2 CHEMBL3884	IC50	7.92	7.92	12.0	1
Sodium/glucose cotransporter 1 CHEMBL4979	IC50	4.52	4.52	30000.0	1

Parameter	Value	Units	Species
AUC	6114.69	ng.hr.mL-1	Rattus norvegicus
Cmax	1050.0	nM	Rattus norvegicus
Fu	0.03	-	Rattus norvegicus
Tmax	8.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium/glucose cotransporter 2	IC50	=	3.5	nM	8.46	Inhibition of rat SGLT2	21565497
Sodium/glucose cotransporter 2	IC50	=	12.0	nM	7.92	Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]...	21565497
Sodium/glucose cotransporter 1	IC50	=	30000.0	nM	4.52	Inhibition of human SGLT1	21565497

PubMed	DOI	Target Context	# Activities
21565497	10.1016/j.bmcl.2011.04.053	Rattus norvegicus	4
21565497	10.1016/j.bmcl.2011.04.053	Sodium/glucose cotransporter 2	2
21565497	10.1016/j.bmcl.2011.04.053	Liver microsomes	2
21565497	10.1016/j.bmcl.2011.04.053	No relevant target	1
21565497	10.1016/j.bmcl.2011.04.053	Sodium/glucose cotransporter 1	1

Data from ChEMBL 36 via Core Engine