Compound Detail

CHEMBL3781331

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COc1ccc(C(N)=O)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3781331
Phase	Preclinical
Structure Type	MOL
InChI Key	FDPVPDHJOTXXCZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.5

MW (Da)

2.25

ALogP

HBA

HBD

102.4

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535	IC50	8.3	8.3	5.0	1
Solute carrier family 2, facilitated glucose transporter member 3 CHEMBL5215	IC50	7.43	7.43	37.0	1
Solute carrier family 2, facilitated glucose transporter member 2 CHEMBL5873	IC50	7.0	7.0	100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Solute carrier family 2, facilitated glucose transporter member 1	IC50	=	5.0	nM	8.3	Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-...	26949183
Solute carrier family 2, facilitated glucose transporter member 3	IC50	=	37.0	nM	7.43	Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as AT...	26949183
Solute carrier family 2, facilitated glucose transporter member 2	IC50	=	100.0	nM	7.0	Inhibition of human GLUT2 expressed in CHO cells assessed as ATP production co-i...	26949183

PubMed	DOI	Target Context	# Activities
26949183	10.1016/j.bmcl.2016.02.050	Solute carrier family 2, facilitated glucose transporter member 1	1
26949183	10.1016/j.bmcl.2016.02.050	Solute carrier family 2, facilitated glucose transporter member 2	1
26949183	10.1016/j.bmcl.2016.02.050	Solute carrier family 2, facilitated glucose transporter member 3	1

Data from ChEMBL 36 via Core Engine