Compound Detail

CHEMBL488646

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COc1cc(C2=C(c3cn(COC(C)(C)C)c4ccccc34)CNC2=O)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL488646
Phase	Preclinical
Structure Type	MOL
InChI Key	ZFKGDYZACMFEDS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

450.5

MW (Da)

4.48

ALogP

HBA

HBD

71.0

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H30N2O5
MW	450.54
Aromatic Rings	3
Heavy Atoms	33
NP-Likeness	-0.05

Activity Summary

IC50 20 meas. best 5.36

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	5.36	5.36	4400.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.36	5.36	4400.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	5.32	5.32	4800.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	5.11	5.11	7700.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.05	5.05	9000.0	1
Mitogen-activated protein kinase kinase kinase 8 CHEMBL4899	IC50	5.02	5.02	9600.0	1
Angiopoietin-1 receptor CHEMBL4128	IC50	4.96	4.96	11000.0	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	4.7	4.7	20000.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	4.7	4.7	20000.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	4.64	4.64	23000.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	4.6	4.6	25000.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	4.57	4.57	27000.0	1
Insulin receptor CHEMBL1981	IC50	4.57	4.57	27000.0	1
Focal adhesion kinase 1 CHEMBL2695	IC50	4.55	4.55	28000.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	IC50	4.55	4.55	28000.0	1
Hepatocyte growth factor receptor CHEMBL3717	IC50	4.54	4.54	29000.0	1
Aurora kinase A CHEMBL4722	IC50	4.52	4.52	30000.0	1
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	4.42	4.42	38000.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	4.42	4.42	38000.0	1
Aurora kinase B CHEMBL2185	IC50	4.37	4.37	43000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	IC50	=	4400.0	nM	5.36	Inhibition of human recombinant VEGFR2	18529047
Proto-oncogene tyrosine-protein kinase Src	IC50	=	4400.0	nM	5.36	Inhibition of human recombinant SRC	18529047
Vascular endothelial growth factor receptor 3	IC50	=	4800.0	nM	5.32	Inhibition of human recombinant VEGFR3	18529047
Insulin-like growth factor 1 receptor	IC50	=	7700.0	nM	5.11	Inhibition of human recombinant IGF1R	18529047
Epidermal growth factor receptor	IC50	=	9000.0	nM	5.05	Inhibition of human recombinant EGFR	18529047
Mitogen-activated protein kinase kinase kinase 8	IC50	=	9600.0	nM	5.02	Inhibition of human recombinant COT	18529047
Angiopoietin-1 receptor	IC50	=	11000.0	nM	4.96	Inhibition of human recombinant TIE2	18529047
Ephrin type-B receptor 4	IC50	=	20000.0	nM	4.7	Inhibition of human recombinant EPHB4	18529047
Receptor-type tyrosine-protein kinase FLT3	IC50	=	20000.0	nM	4.7	Inhibition of human recombinant FLT3	18529047
Cyclin-dependent kinase 2	IC50	=	23000.0	nM	4.64	Inhibition of human recombinant CDK2/cyclin A	18529047
Receptor tyrosine-protein kinase erbB-2	IC50	=	25000.0	nM	4.6	Inhibition of human recombinant ERBB2	18529047
Cyclin-dependent kinase 4/cyclin D1	IC50	=	27000.0	nM	4.57	Inhibition of human recombinant CDK4/cyclin D1	18529047
Insulin receptor	IC50	=	27000.0	nM	4.57	Inhibition of human recombinant INS-R	18529047
Focal adhesion kinase 1	IC50	=	28000.0	nM	4.55	Inhibition of human recombinant FAK	18529047
Serine/threonine-protein kinase PLK4	IC50	=	28000.0	nM	4.55	Inhibition of human recombinant SAK	18529047
Hepatocyte growth factor receptor	IC50	=	29000.0	nM	4.54	Inhibition of human recombinant MET	18529047
Aurora kinase A	IC50	=	30000.0	nM	4.52	Inhibition of human recombinant Aurora A	18529047
Serine/threonine-protein kinase B-raf	IC50	=	38000.0	nM	4.42	Inhibition of human recombinant B-Raf-V600E mutant	18529047
Platelet-derived growth factor receptor beta	IC50	=	38000.0	nM	4.42	Inhibition of human recombinant PDGFRbeta	18529047
Aurora kinase B	IC50	=	43000.0	nM	4.37	Inhibition of human recombinant Aurora B	18529047

Literature References

PubMed	DOI	Target Context	# Activities
18529047	10.1021/jm8001185	Proto-oncogene tyrosine-protein kinase Src	1
18529047	10.1021/jm8001185	Mitogen-activated protein kinase kinase kinase 8	1
18529047	10.1021/jm8001185	Angiopoietin-1 receptor	1
18529047	10.1021/jm8001185	Serine/threonine-protein kinase PLK4	1
18529047	10.1021/jm8001185	Platelet-derived growth factor receptor beta	1
18529047	10.1021/jm8001185	Hepatocyte growth factor receptor	1
18529047	10.1021/jm8001185	Insulin receptor	1
18529047	10.1021/jm8001185	Receptor-type tyrosine-protein kinase FLT3	1
18529047	10.1021/jm8001185	Vascular endothelial growth factor receptor 3	1
18529047	10.1021/jm8001185	Vascular endothelial growth factor receptor 2	1
18529047	10.1021/jm8001185	Aurora kinase A	1
18529047	10.1021/jm8001185	Insulin-like growth factor 1 receptor	1
18529047	10.1021/jm8001185	Focal adhesion kinase 1	1
18529047	10.1021/jm8001185	Receptor tyrosine-protein kinase erbB-2	1
18529047	10.1021/jm8001185	Ephrin type-B receptor 4	1
18529047	10.1021/jm8001185	Epidermal growth factor receptor	1
18529047	10.1021/jm8001185	Cyclin-dependent kinase 4/cyclin D1	1
18529047	10.1021/jm8001185	Cyclin-dependent kinase 2	1
18529047	10.1021/jm8001185	Serine/threonine-protein kinase B-raf	1
18529047	10.1021/jm8001185	Aurora kinase B	1

Data from ChEMBL 36 via Core Engine