Compound Detail

CHEMBL509435

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COc1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL509435
Phase	Preclinical
Structure Type	MOL
InChI Key	DUPIINAVKMGMHG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

378.4

MW (Da)

3.24

ALogP

HBA

HBD

61.7

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 14 meas. best 5.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aurora kinase A CHEMBL4722	IC50	5.5	5.5	3200.0	1
NUAK family SNF1-like kinase 1 CHEMBL5784	IC50	5.31	5.31	4900.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	5.3	5.3	5000.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	IC50	5.04	5.04	9200.0	1
Aurora kinase B CHEMBL2185	IC50	5.01	5.01	9800.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	4.96	4.96	11000.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	4.82	4.82	15000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.42	4.42	38000.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	4.4	4.4	40000.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	4.38	4.38	42000.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	4.35	4.35	45000.0	1
Insulin receptor CHEMBL1981	IC50	4.33	4.33	47000.0	1
Focal adhesion kinase 1 CHEMBL2695	IC50	4.3	4.3	50000.0	1
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	4.3	4.3	50000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aurora kinase A	IC50	=	3200.0	nM	5.5	Inhibition of human recombinant Aurora A	18529047
NUAK family SNF1-like kinase 1	IC50	=	4900.0	nM	5.31	Inhibition of human recombinant ARK5	18529047
Receptor-type tyrosine-protein kinase FLT3	IC50	=	5000.0	nM	5.3	Inhibition of human recombinant FLT3	18529047
Serine/threonine-protein kinase PLK4	IC50	=	9200.0	nM	5.04	Inhibition of human recombinant SAK	18529047
Aurora kinase B	IC50	=	9800.0	nM	5.01	Inhibition of human recombinant Aurora B	18529047
Vascular endothelial growth factor receptor 3	IC50	=	11000.0	nM	4.96	Inhibition of human recombinant VEGFR3	18529047
Vascular endothelial growth factor receptor 2	IC50	=	15000.0	nM	4.82	Inhibition of human recombinant VEGFR2	18529047
NON-PROTEIN TARGET	IC50	=	38000.0	nM	4.42	Antiproliferative activity against human U937 cells after 48 hrs by MTT assay	27916489
Cyclin-dependent kinase 4/cyclin D1	IC50	=	40000.0	nM	4.4	Inhibition of human recombinant CDK4/cyclin D1	18529047
Cyclin-dependent kinase 2	IC50	=	42000.0	nM	4.38	Inhibition of human recombinant CDK2/cyclin A	18529047
Platelet-derived growth factor receptor beta	IC50	=	45000.0	nM	4.35	Inhibition of human recombinant PDGFRbeta	18529047
Insulin receptor	IC50	=	47000.0	nM	4.33	Inhibition of human recombinant INS-R	18529047
Serine/threonine-protein kinase B-raf	IC50	=	50000.0	nM	4.3	Inhibition of human recombinant B-Raf-V600E mutant	18529047
Focal adhesion kinase 1	IC50	=	50000.0	nM	4.3	Inhibition of human recombinant FAK	18529047

PubMed	DOI	Target Context	# Activities
18529047	10.1021/jm8001185	NUAK family SNF1-like kinase 1	1
18529047	10.1021/jm8001185	Aurora kinase A	1
18529047	10.1021/jm8001185	Aurora kinase B	1
18529047	10.1021/jm8001185	Serine/threonine-protein kinase B-raf	1
18529047	10.1021/jm8001185	Cyclin-dependent kinase 2	1
18529047	10.1021/jm8001185	Cyclin-dependent kinase 4/cyclin D1	1
18529047	10.1021/jm8001185	Focal adhesion kinase 1	1
18529047	10.1021/jm8001185	Vascular endothelial growth factor receptor 2	1
18529047	10.1021/jm8001185	Vascular endothelial growth factor receptor 3	1
18529047	10.1021/jm8001185	Receptor-type tyrosine-protein kinase FLT3	1
18529047	10.1021/jm8001185	Insulin receptor	1
18529047	10.1021/jm8001185	Platelet-derived growth factor receptor beta	1
18529047	10.1021/jm8001185	Serine/threonine-protein kinase PLK4	1
27916489	10.1016/j.bmcl.2016.11.076	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine