Compound Detail

CHEMBL521871

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CN(C)CC(O)COc1ccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL521871
Phase	Preclinical
Structure Type	MOL
InChI Key	GBRORGYPYNNDGL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

490.6

MW (Da)

2.07

ALogP

HBA

HBD

113.2

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 4 CHEMBL331	IC50	7.42	7.42	38.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	6.35	6.35	450.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	6.16	6.16	690.0	1

Parameter	Value	Units	Species
AUC	7000.0	ng.hr.kg/mg/ml	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 4	IC50	=	38.0	nM	7.42	Inhibition of CDK4 by radioactive glutathione plate-binding assay	18835709
Cyclin-dependent kinase 2	IC50	=	450.0	nM	6.35	Inhibition of human CDK2 by HTRF assay	18835709
Glycogen synthase kinase-3 beta	IC50	=	690.0	nM	6.16	Inhibition of GSK3-beta by scintillation proximity assay	18835709

PubMed	DOI	Target Context	# Activities
18835709	10.1016/j.bmcl.2008.09.069	Cyclin-dependent kinase 4	1
18835709	10.1016/j.bmcl.2008.09.069	Glycogen synthase kinase-3 beta	1
18835709	10.1016/j.bmcl.2008.09.069	Cyclin-dependent kinase 2	1
18835709	10.1016/j.bmcl.2008.09.069	ADMET	1
18835709	10.1016/j.bmcl.2008.09.069	Mus musculus	1
-	10.6019/CHEMBL3988181	Unchecked	1

Data from ChEMBL 36 via Core Engine