Compound Detail

CHEMBL453336

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COc1cc(C2=C(c3cn(COCc4ccccc4)c4ccccc34)CNC2=O)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL453336
Phase	Preclinical
Structure Type	MOL
InChI Key	PRGQUWCDXPFMCG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.6

MW (Da)

4.88

ALogP

HBA

HBD

71.0

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.8	5.8	1600.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	5.77	5.77	1700.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	5.04	5.04	9100.0	1
Angiopoietin-1 receptor CHEMBL4128	IC50	4.96	4.96	11000.0	1
Epidermal growth factor receptor CHEMBL203	IC50	4.85	4.85	14000.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	4.75	4.75	18000.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	4.44	4.44	36000.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	4.44	4.44	36000.0	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	4.43	4.43	37000.0	1
Focal adhesion kinase 1 CHEMBL2695	IC50	4.4	4.4	40000.0	1
Casein kinase II subunit alpha CHEMBL3629	IC50	4.03	4.03	93000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	IC50	=	1600.0	nM	5.8	Inhibition of human recombinant VEGFR2	18529047
Vascular endothelial growth factor receptor 3	IC50	=	1700.0	nM	5.77	Inhibition of human recombinant VEGFR3	18529047
Proto-oncogene tyrosine-protein kinase Src	IC50	=	9100.0	nM	5.04	Inhibition of human recombinant SRC	18529047
Angiopoietin-1 receptor	IC50	=	11000.0	nM	4.96	Inhibition of human recombinant TIE2	18529047
Epidermal growth factor receptor	IC50	=	14000.0	nM	4.85	Inhibition of human recombinant EGFR	18529047
Insulin-like growth factor 1 receptor	IC50	=	18000.0	nM	4.75	Inhibition of human recombinant IGF1R	18529047
Receptor tyrosine-protein kinase erbB-2	IC50	=	36000.0	nM	4.44	Inhibition of human recombinant ERBB2	18529047
Receptor-type tyrosine-protein kinase FLT3	IC50	=	36000.0	nM	4.44	Inhibition of human recombinant FLT3	18529047
Ephrin type-B receptor 4	IC50	=	37000.0	nM	4.43	Inhibition of human recombinant EPHB4	18529047
Focal adhesion kinase 1	IC50	=	40000.0	nM	4.4	Inhibition of human recombinant FAK	18529047
Casein kinase II subunit alpha	IC50	=	93000.0	nM	4.03	Inhibition of human recombinant CK2A1	18529047

PubMed	DOI	Target Context	# Activities
18529047	10.1021/jm8001185	Epidermal growth factor receptor	1
18529047	10.1021/jm8001185	Ephrin type-B receptor 4	1
18529047	10.1021/jm8001185	Receptor tyrosine-protein kinase erbB-2	1
18529047	10.1021/jm8001185	Focal adhesion kinase 1	1
18529047	10.1021/jm8001185	Insulin-like growth factor 1 receptor	1
18529047	10.1021/jm8001185	Proto-oncogene tyrosine-protein kinase Src	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	Angiopoietin-1 receptor	1
18529047	10.1021/jm8001185	Casein kinase II subunit alpha	1

Data from ChEMBL 36 via Core Engine