Compound Detail

CHEMBL3091673

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COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C/c1cnc[nH]1)C(=O)N3)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3091673
Phase	Preclinical
Structure Type	MOL
InChI Key	ZDNTZQGZVGAPGQ-JMIUGGIZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

459.5

MW (Da)

2.92

ALogP

HBA

HBD

108.6

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 beta CHEMBL262	IC50	6.57	6.57	272.0	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	IC50	6.56	6.56	274.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	IC50	6.05	6.05	884.0	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	IC50	6.01	6.005	980.0	2
A549 CHEMBL392	IC50	5.66	5.66	2190.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	IC50	4.01	4.01	98000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3 beta	IC50	=	272.0	nM	6.57	Inhibition of GSK3beta (unknown origin) in presence of 10 uM ATP incubated for 1...	26498573
Serine/threonine-protein kinase Chk1	IC50	=	274.0	nM	6.56	Inhibition of CHK1 (unknown origin) in presence of 10 uM ATP incubated for 1 hr ...	26498573
Glycogen synthase kinase-3 alpha	IC50	=	884.0	nM	6.05	Inhibition of GSK3alpha (unknown origin) in presence of 10 uM ATP incubated for ...	26498573
3-phosphoinositide-dependent protein kinase 1	IC50	=	980.0	nM	6.01	Inhibition of PDK1 (unknown origin) incubated for 1 hr by Z'Lyte assay	26498573
3-phosphoinositide-dependent protein kinase 1	IC50	=	998.0	nM	6.0	Inhibition of PDK1 (unknown origin) in presence of 25 uM ATP incubated for 1 hr ...	26498573
A549	IC50	=	2190.0	nM	5.66	Cytotoxicity against human A549 cells after 24 to 72 hrs by haemocytometry	24900620
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	IC50	=	98000.0	nM	4.01	Inhibition of PDK1 (unknown origin) by SelectScreen kinase assay	33721669

PubMed	DOI	Target Context	# Activities
26498573	10.1016/j.ejmech.2015.10.020	Unchecked	17
26498573	10.1016/j.ejmech.2015.10.020	NON-PROTEIN TARGET	12
24900620	10.1021/ml400162g	A549	11
26498573	10.1016/j.ejmech.2015.10.020	Molecular identity unknown	6
26498573	10.1016/j.ejmech.2015.10.020	3-phosphoinositide-dependent protein kinase 1	2
26498573	10.1016/j.ejmech.2015.10.020	Cyclin-dependent kinase 5/CDK5 activator 1	2
26498573	10.1016/j.ejmech.2015.10.020	AMP-activated protein kinase, AMPK	2
26498573	10.1016/j.ejmech.2015.10.020	Glycogen synthase kinase-3 beta	2
26498573	10.1016/j.ejmech.2015.10.020	Glycogen synthase kinase-3 alpha	2
26498573	10.1016/j.ejmech.2015.10.020	Serine/threonine-protein kinase Chk1	2
26498573	10.1016/j.ejmech.2015.10.020	RAC-alpha serine/threonine-protein kinase	2
24900620	10.1021/ml400162g	Unchecked	2
26498573	10.1016/j.ejmech.2015.10.020	RAF proto-oncogene serine/threonine-protein kinase	1
26498573	10.1016/j.ejmech.2015.10.020	ASPC1	1
26498573	10.1016/j.ejmech.2015.10.020	RAC-gamma serine/threonine-protein kinase	1
26498573	10.1016/j.ejmech.2015.10.020	Aurora kinase A	1
26498573	10.1016/j.ejmech.2015.10.020	Serine/threonine-protein kinase B-raf	1
26498573	10.1016/j.ejmech.2015.10.020	Tyrosine-protein kinase BTK	1
26498573	10.1016/j.ejmech.2015.10.020	Calcium/calmodulin-dependent protein kinase type II subunit alpha	1
26498573	10.1016/j.ejmech.2015.10.020	Serine/threonine-protein kinase MRCK alpha	1

Data from ChEMBL 36 via Core Engine