Compound Detail

CHEMBL458289

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O=C(Nc1c(F)cc2c(c1F)CCC(F)(F)[C@@H]2O)c1cc2cc(Cl)ccc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL458289
Phase	Preclinical
Structure Type	MOL
InChI Key	NUFIIKLVNAEDGC-QGZVFWFLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

412.8

MW (Da)

4.97

ALogP

HBA

HBD

65.1

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen phosphorylase, liver form CHEMBL2568	IC50	7.7	7.7	20.0	1
Hepatocyte CHEMBL613362	IC50	6.16	6.16	690.0	1

Parameter	Value	Units	Species
AUC	930.0	ng.hr.mL-1	Rattus norvegicus
AUC	2785.0	ng.hr.mL-1	Rattus norvegicus
CL	17.92	mL.min-1.kg-1	Rattus norvegicus
Cmax	1901.79	nM	Rattus norvegicus
F	100.0	%	Rattus norvegicus
T1/2	12.0	hr	Rattus norvegicus
Tmax	0.5	hr	Rattus norvegicus
Vd	18.07	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen phosphorylase, liver form	IC50	=	20.0	nM	7.7	Inhibition of active form of human liver glycogen phosphorylase	18952447
Hepatocyte	IC50	=	690.0	nM	6.16	Inhibition of glucagon-induced glucose output in cultured rat primary hepatocyte...	18952447

PubMed	DOI	Target Context	# Activities
18952447	10.1016/j.bmc.2008.10.021	Rattus norvegicus	8
18952447	10.1016/j.bmc.2008.10.021	Mus musculus	2
18952447	10.1016/j.bmc.2008.10.021	Glycogen phosphorylase, liver form	1
18952447	10.1016/j.bmc.2008.10.021	Hepatocyte	1

Data from ChEMBL 36 via Core Engine