Compound Detail

CHEMBL405759

Enter ChEMBL ID:

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

Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL405759
Phase	Preclinical
Structure Type	MOL
InChI Key	VPVLEBIVXZSOMQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

318.3

MW (Da)

3.71

ALogP

HBA

HBD

97.0

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.52

EC50 3 meas. best 6.0

Kd 1 meas. best 6.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 beta CHEMBL1075321	IC50	7.52	7.52	30.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	7.52	7.52	30.0	3
Glycogen synthase kinase-3 beta CHEMBL1075321	Kd	6.9	6.9	126.0	1
Glycogen synthase kinase-3 beta CHEMBL1075321	EC50	6.0	6.0	1000.0	3
Interferon-induced, double-stranded RNA-activated protein kinase CHEMBL5785	IC50	5.4	5.4	4000.0	1
Myc proto-oncogene protein/Transcription factor AP-1 CHEMBL3885607	IC50	4.82	4.82	15000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3 beta	IC50	=	30.0	nM	7.52	Inhibition of GSK3-beta	15559249
Glycogen synthase kinase-3 beta	IC50	=	30.0	nM	7.52	Binding affinity to GSK-3 beta in mouse D3 cells	16408003
Glycogen synthase kinase-3 beta	IC50	=	30.0	nM	7.52	Inhibition of Glycogen synthase kinase-3 beta (unknown origin)	30616053
Glycogen synthase kinase-3 beta	IC50	=	30.0	nM	7.52	Inhibition of GSK3beta (unknown origin)	33097303
Glycogen synthase kinase-3 beta	Kd	=	126.0	nM	6.9	Inhibition of GSK-3 beta in mouse D3 cells	16408003
Glycogen synthase kinase-3 beta	EC50	=	1000.0	nM	6.0	Inhibition of GSK-3 beta in mouse D3 cells assessed as induction of neuron speci...	16408003
Glycogen synthase kinase-3 beta	EC50	=	1000.0	nM	6.0	Inhibition of GSK-3 beta in mouse D3 cells assessed as induction of neuron speci...	16408003
Glycogen synthase kinase-3 beta	EC50	=	1000.0	nM	6.0	Inhibition of GSK-3 beta in mouse D3 cells assessed as induction of neuron speci...	16408003
Interferon-induced, double-stranded RNA-activated protein kinase	IC50	=	4000.0	nM	5.4	Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10...	21632247
Myc proto-oncogene protein/Transcription factor AP-1	IC50	=	15000.0	nM	4.82	Inhibition of Myc-Jun protein - protein interaction in chicken embryo fibroblast...	16408003

PubMed	DOI	Target Context	# Activities
16408003	10.1038/nchembio0705-74	Glycogen synthase kinase-3 beta	5
23398362	10.1042/bj20121418	Insulin-like growth factor 1 receptor	4
23398362	10.1042/bj20121418	Insulin receptor	4
23398362	10.1042/bj20121418	Cyclin-dependent kinase 5/CDK5 activator 1	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase HCK	4
23398362	10.1042/bj20121418	cGMP-dependent protein kinase 1	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
23398362	10.1042/bj20121418	Serine/threonine-protein kinase mTOR	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase Lck	4
23398362	10.1042/bj20121418	Protein kinase C beta type	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase ABL2	2
23398362	10.1042/bj20121418	Inhibitor of nuclear factor kappa-B kinase subunit alpha	2
23398362	10.1042/bj20121418	Death-associated protein kinase 1	2
23398362	10.1042/bj20121418	Calcium/calmodulin-dependent protein kinase type 1D	2
23398362	10.1042/bj20121418	Casein kinase I isoform gamma-3	2
23398362	10.1042/bj20121418	Cyclin-dependent kinase 2/cyclin A	2
23398362	10.1042/bj20121418	Aurora kinase A	2
23398362	10.1042/bj20121418	Serine/threonine-protein kinase Nek7	2
23398362	10.1042/bj20121418	Serine/threonine-protein kinase MARK1	2
23398362	10.1042/bj20121418	Cyclin-dependent kinase 2/cyclin E	2

Data from ChEMBL 36 via Core Engine