Compound Detail

CHEMBL483354

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CSc1nc(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)(C)C)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL483354
Phase	Preclinical
Structure Type	MOL
InChI Key	IATLAFGCICJHDU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.4

MW (Da)

2.24

ALogP

HBA

HBD

140.3

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.16

EC50 1 meas. best 5.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fructose-1,6-bisphosphatase 1 CHEMBL3975	IC50	6.16	6.06	700.0	2
Fructose-1,6-bisphosphatase 1 CHEMBL4391	IC50	5.4	5.4	4000.0	1
Hepatocyte CHEMBL613362	EC50	5.07	5.07	8500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fructose-1,6-bisphosphatase 1	IC50	=	700.0	nM	6.16	Inhibition of human liver FBPase by spectrophotometric method	29055870
Fructose-1,6-bisphosphatase 1	IC50	=	1100.0	nM	5.96	Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotome...	19348494
Fructose-1,6-bisphosphatase 1	IC50	=	4000.0	nM	5.4	Inhibition of rat liver FBPase	19348494
Hepatocyte	EC50	=	8500.0	nM	5.07	Inhibition of glucose production in rat primary hepatocytes treated for 15 to 30...	19348494

PubMed	DOI	Target Context	# Activities
19348494	10.1021/jm900078f	Fructose-1,6-bisphosphatase 1	2
19348494	10.1021/jm900078f	Hepatocyte	1
29055870	10.1016/j.ejmech.2017.09.029	Fructose-1,6-bisphosphatase 1	1

Data from ChEMBL 36 via Core Engine