Compound Detail

CHEMBL4642046

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COCC(C)N1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4642046
Phase	Preclinical
Structure Type	MOL
InChI Key	NFRIJJZOOHUYKD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

569.7

MW (Da)

4.96

ALogP

HBA

HBD

117.3

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535	IC50	6.89	6.89	128.0	1
Solute carrier family 2, facilitated glucose transporter member 3 CHEMBL5215	IC50	6.56	6.56	275.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Solute carrier family 2, facilitated glucose transporter member 1	IC50	=	128.0	nM	6.89	Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP l...	32282207
Solute carrier family 2, facilitated glucose transporter member 3	IC50	=	275.0	nM	6.56	Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction i...	32282207

PubMed	DOI	Target Context	# Activities
32282207	10.1021/acs.jmedchem.9b02153	ADMET	3
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