Compound Detail

CHEMBL5409061

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N#Cc1ccc(Nc2nccc(C(=O)Nc3cnccc3OCC(F)(F)F)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5409061
Phase	Preclinical
Structure Type	MOL
InChI Key	CJHNTUKGOQCWKH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.4

MW (Da)

3.68

ALogP

HBA

HBD

112.8

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 10.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 beta CHEMBL262	IC50	10.15	10.15	0.1	1
Glycogen synthase kinase-3 alpha CHEMBL2850	IC50	10.15	10.15	0.1	1
Glycogen synthase kinase-3 CHEMBL2095188	IC50	8.85	8.85	1.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3 beta	IC50	=	0.07	nM	10.15	Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6...	37235865
Glycogen synthase kinase-3 alpha	IC50	=	0.07	nM	10.15	Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST...	37235865
Glycogen synthase kinase-3	IC50	=	1.4	nM	8.85	Inhibition of GSK-3 in human U2OS cells transfected with beta-catenin GFP and 4R...	37235865

PubMed	DOI	Target Context	# Activities
37235865	10.1021/acs.jmedchem.3c00364	ADMET	3
37235865	10.1021/acs.jmedchem.3c00364	Glycogen synthase kinase-3 beta	1
37235865	10.1021/acs.jmedchem.3c00364	Glycogen synthase kinase-3 alpha	1
37235865	10.1021/acs.jmedchem.3c00364	Glycogen synthase kinase-3	1

Data from ChEMBL 36 via Core Engine