Compound Detail

CHEMBL520235

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC[C@H](CO)Nc1nc(Nc2cccc(-c3ccccc3)c2)c2ncn(C(C)C)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL520235
Phase	Preclinical
Structure Type	MOL
InChI Key	USVXPNPRZGNNEQ-LJQANCHMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

416.5

MW (Da)

5.00

ALogP

HBA

HBD

87.9

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.3	6.705	50.0	6
SH-SY5Y CHEMBL614910	IC50	4.94	4.68	11600.0	2
HEK293 CHEMBL614818	IC50	4.78	4.78	16800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	50.0	nM	7.3	Inhibition of human recombinant CDK5/p25 by scintillation method	18698753
Unchecked	IC50	=	50.0	nM	7.3	Inhibition of pig brain CK1	18698753
Unchecked	IC50	=	90.0	nM	7.05	Inhibition of starfish oocyte CDK1/cyclin B by scintillation method	18698753
Unchecked	IC50	=	400.0	nM	6.4	Inhibition of human recombinant CDK5/p25 by scintillation method	18698753
Unchecked	IC50	=	600.0	nM	6.22	Inhibition of pig brain CK1	18698753
Unchecked	IC50	=	1100.0	nM	5.96	Inhibition of starfish oocyte CDK1/cyclin B by scintillation method	18698753
SH-SY5Y	IC50	=	11600.0	nM	4.94	Antiproliferative activity against human SH-SY5Y cells assessed as survival afte...	18698753
HEK293	IC50	=	16800.0	nM	4.78	Antiproliferative activity against HEK293 cells assessed as survival after 48 hr...	18698753
SH-SY5Y	IC50	=	37600.0	nM	4.42	Antiproliferative activity against human SH-SY5Y cells assessed as survival afte...	18698753

PubMed	DOI	Target Context	# Activities
18698753	10.1021/jm800109e	Unchecked	6
18698753	10.1021/jm800109e	Glycogen synthase kinase-3	2
18698753	10.1021/jm800109e	SH-SY5Y	2
18698753	10.1021/jm800109e	HEK293	2

Data from ChEMBL 36 via Core Engine