Compound Detail

CHEMBL1778557

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COCCc1sc(S(=O)(=O)NC(=O)Nc2cc(C(F)(F)F)cc(C)n2)cc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1778557
Phase	Preclinical
Structure Type	MOL
InChI Key	KYLSBKSUZYJHCQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

437.5

MW (Da)

3.48

ALogP

HBA

HBD

97.4

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.28

EC50 1 meas. best 5.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fructose-1,6-bisphosphatase 1 CHEMBL3975	IC50	6.28	6.28	530.0	1
Hepatocyte CHEMBL3140324	EC50	5.23	5.23	5900.0	1
Fructose-1,6-bisphosphatase 1 CHEMBL5360	IC50	5.16	5.16	7000.0	1

Parameter	Value	Units	Species
CL	-	-	Homo sapiens
CL	31.0	mL.min-1.g-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fructose-1,6-bisphosphatase 1	IC50	=	530.0	nM	6.28	Inhibition of human liver fructose-1,6-bisphosphatase	21550236
Hepatocyte	EC50	=	5900.0	nM	5.23	Reduction of glucose production in mouse hepatocytes after 6 hrs by glucose oxid...	21550236
Fructose-1,6-bisphosphatase 1	IC50	=	7000.0	nM	5.16	Inhibition of mouse liver fructose-1,6-bisphosphatase	21550236

PubMed	DOI	Target Context	# Activities
21550236	10.1016/j.bmcl.2011.04.044	Mus musculus	6
21550236	10.1016/j.bmcl.2011.04.044	ADMET	2
21550236	10.1016/j.bmcl.2011.04.044	Fructose-1,6-bisphosphatase 1	2
21550236	10.1016/j.bmcl.2011.04.044	Hepatocyte	1
21550236	10.1016/j.bmcl.2011.04.044	No relevant target	1
21550236	10.1016/j.bmcl.2011.04.044	Plasma	1
21550236	10.1016/j.bmcl.2011.04.044	Nucleic Acid	1

Data from ChEMBL 36 via Core Engine