Compound Detail

CHEMBL521868

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Cl.O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN(CCO)CCO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL521868
Phase	Preclinical
Structure Type	MOL
InChI Key	YGHFKECASPUNDW-UFJWZKLXSA-N
Parent Compound	CHEMBL494663
Active Moiety	CHEMBL494663

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

487.4

MW (Da)

2.25

ALogP

HBA

HBD

106.4

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.39	7.195	41.0	2
Glycogen synthase kinase-3 CHEMBL2095188	IC50	6.5	6.5	320.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	6.0	6.0	1000.0	1
SH-SY5Y CHEMBL614910	IC50	5.05	5.05	9000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	41.0	nM	7.39	Inhibition of pig GSK3alpha/beta	18816110
Unchecked	IC50	=	100.0	nM	7.0	Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli	18816110
Glycogen synthase kinase-3	IC50	=	320.0	nM	6.5	Inhibition of GSK3-mediated beta-casein phosphorylation in human SH-SY5Y cells i...	18816110
Cyclin-dependent kinase 1/cyclin B1	IC50	=	1000.0	nM	6.0	Inhibition of CDK1/cyclin B	18816110
SH-SY5Y	IC50	=	9000.0	nM	5.05	Cytotoxicity against human SH-SY5Y cells after 48 hrs by MTS reduction assay	18816110

PubMed	DOI	Target Context	# Activities
18816110	10.1021/jm800648y	Unchecked	2
18816110	10.1021/jm800648y	Cyclin-dependent kinase 1/cyclin B1	1
18816110	10.1021/jm800648y	SH-SY5Y	1
18816110	10.1021/jm800648y	Glycogen synthase kinase-3	1

Data from ChEMBL 36 via Core Engine