Compound Detail

CHEMBL4634012

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CC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CN(C2CCOC2)CC3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4634012
Phase	Preclinical
Structure Type	MOL
InChI Key	HNFXFISXXNEMAC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

567.7

MW (Da)

4.72

ALogP

HBA

HBD

117.3

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Solute carrier family 2, facilitated glucose transporter member 3 CHEMBL5215	IC50	6.81	6.81	155.0	1
Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535	IC50	6.79	6.79	161.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Solute carrier family 2, facilitated glucose transporter member 3	IC50	=	155.0	nM	6.81	Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction i...	32282207
Solute carrier family 2, facilitated glucose transporter member 1	IC50	=	161.0	nM	6.79	Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP l...	32282207

PubMed	DOI	Target Context	# Activities
32282207	10.1021/acs.jmedchem.9b02153	ADMET	4
32282207	10.1021/acs.jmedchem.9b02153	Solute carrier family 2, facilitated glucose transporter member 1	1
32282207	10.1021/acs.jmedchem.9b02153	Solute carrier family 2, facilitated glucose transporter member 3	1

Data from ChEMBL 36 via Core Engine