Compound Detail

CHEMBL452065

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CC(C)n1cnc2c(Nc3ccc(-c4ccccc4)cc3)nc(NC(C)(C)CO)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL452065
Phase	Preclinical
Structure Type	MOL
InChI Key	MBFDPUQYZOTBPL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

416.5

MW (Da)

5.00

ALogP

HBA

HBD

87.9

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.32	6.99	48.0	3
SH-SY5Y CHEMBL614910	IC50	4.54	4.54	28600.0	1
Glycogen synthase kinase-3 CHEMBL2366565	IC50	4.3	4.3	50000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	48.0	nM	7.32	Inhibition of pig brain CK1	18698753
Unchecked	IC50	=	80.0	nM	7.1	Inhibition of human recombinant CDK5/p25 by scintillation method	18698753
Unchecked	IC50	=	280.0	nM	6.55	Inhibition of starfish oocyte CDK1/cyclin B by scintillation method	18698753
SH-SY5Y	IC50	=	28600.0	nM	4.54	Antiproliferative activity against human SH-SY5Y cells assessed as survival afte...	18698753
Glycogen synthase kinase-3	IC50	=	50000.0	nM	4.3	Inhibition of pig brain GSK3alpha/beta	18698753

PubMed	DOI	Target Context	# Activities
18698753	10.1021/jm800109e	Unchecked	3
18698753	10.1021/jm800109e	Glycogen synthase kinase-3	1
18698753	10.1021/jm800109e	SH-SY5Y	1
18698753	10.1021/jm800109e	HEK293	1

Data from ChEMBL 36 via Core Engine