Compound Detail

CHEMBL459676

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CC(C)[C@H](CO)Nc1nc(Nc2cccc(-c3cccnc3)c2)c2ncn(C(C)C)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL459676
Phase	Preclinical
Structure Type	MOL
InChI Key	FBTDRPQMCLZOAY-FQEVSTJZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

431.5

MW (Da)

4.64

ALogP

HBA

HBD

100.8

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.0	7.4667	10.0	3
SH-SY5Y CHEMBL614910	IC50	5.12	5.12	7500.0	1
HEK293 CHEMBL614818	IC50	5.04	5.04	9200.0	1
Glycogen synthase kinase-3 CHEMBL2366565	IC50	4.89	4.89	13000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	10.0	nM	8.0	Inhibition of human recombinant CDK5/p25 by scintillation method	18698753
Unchecked	IC50	=	50.0	nM	7.3	Inhibition of starfish oocyte CDK1/cyclin B by scintillation method	18698753
Unchecked	IC50	=	80.0	nM	7.1	Inhibition of pig brain CK1	18698753
SH-SY5Y	IC50	=	7500.0	nM	5.12	Antiproliferative activity against human SH-SY5Y cells assessed as survival afte...	18698753
HEK293	IC50	=	9200.0	nM	5.04	Antiproliferative activity against HEK293 cells assessed as survival after 48 hr...	18698753
Glycogen synthase kinase-3	IC50	=	13000.0	nM	4.89	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