Compound Detail

CHEMBL560585

Enter ChEMBL ID:

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

Cn1cc(C2=C(c3nn(CCCO)c4ncccc34)C(=O)NC2=O)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL560585
Phase	Preclinical
Structure Type	MOL
InChI Key	GGAMBDJPMPWUCD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.4

MW (Da)

1.87

ALogP

HBA

HBD

102.0

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 beta CHEMBL262	IC50	5.96	5.96	1090.0	1
Unchecked CHEMBL612545	IC50	5.5	5.5	3150.0	1
K562 CHEMBL385	IC50	4.07	4.07	85780.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3 beta	IC50	=	1090.0	nM	5.96	Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Esc...	23994329
Unchecked	IC50	=	3150.0	nM	5.5	Inhibition of PKC by PegTag assay	19447039
K562	IC50	=	85780.0	nM	4.07	Antiproliferative activity against human K562 cells after 48 hrs by MTT assay	19447039

PubMed	DOI	Target Context	# Activities
23994329	10.1016/j.ejmech.2013.07.046	Glycogen synthase kinase-3 beta	2
19447039	10.1016/j.bmc.2009.04.043	K562	1
19447039	10.1016/j.bmc.2009.04.043	A549	1
19447039	10.1016/j.bmc.2009.04.043	NON-PROTEIN TARGET	1
19447039	10.1016/j.bmc.2009.04.043	KB	1
19447039	10.1016/j.bmc.2009.04.043	SMMC-7721	1
19447039	10.1016/j.bmc.2009.04.043	Unchecked	1

Data from ChEMBL 36 via Core Engine