Compound Detail

CHEMBL529663

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COc1cc(C2=C(c3c[nH]c4ccccc34)CNC2=O)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL529663
Phase	Preclinical
Structure Type	MOL
InChI Key	YTFRDKYCZHOSMM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

364.4

MW (Da)

3.23

ALogP

HBA

HBD

72.6

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 14 meas. best 7.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.51	7.51	31.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	7.43	7.43	37.0	1
Angiopoietin-1 receptor CHEMBL4128	IC50	5.28	5.28	5200.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	5.21	5.21	6100.0	1
Focal adhesion kinase 1 CHEMBL2695	IC50	5.02	5.02	9500.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	IC50	5.0	5.0	10000.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	4.96	4.96	11000.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	4.85	4.85	14000.0	1
Aurora kinase A CHEMBL4722	IC50	4.8	4.8	16000.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	4.66	4.66	22000.0	1
Epidermal growth factor receptor CHEMBL203	IC50	4.64	4.64	23000.0	1
Mitogen-activated protein kinase kinase kinase 8 CHEMBL4899	IC50	4.5	4.5	32000.0	1
Insulin receptor CHEMBL1981	IC50	4.37	4.37	43000.0	1
Aurora kinase B CHEMBL2185	IC50	4.34	4.34	46000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	IC50	=	31.0	nM	7.51	Inhibition of human recombinant VEGFR2	18529047
Vascular endothelial growth factor receptor 3	IC50	=	37.0	nM	7.43	Inhibition of human recombinant VEGFR3	18529047
Angiopoietin-1 receptor	IC50	=	5200.0	nM	5.28	Inhibition of human recombinant TIE2	18529047
Receptor-type tyrosine-protein kinase FLT3	IC50	=	6100.0	nM	5.21	Inhibition of human recombinant FLT3	18529047
Focal adhesion kinase 1	IC50	=	9500.0	nM	5.02	Inhibition of human recombinant FAK	18529047
Serine/threonine-protein kinase PLK4	IC50	=	10000.0	nM	5.0	Inhibition of human recombinant SAK	18529047
Platelet-derived growth factor receptor beta	IC50	=	11000.0	nM	4.96	Inhibition of human recombinant PDGFRbeta	18529047
Proto-oncogene tyrosine-protein kinase Src	IC50	=	14000.0	nM	4.85	Inhibition of human recombinant SRC	18529047
Aurora kinase A	IC50	=	16000.0	nM	4.8	Inhibition of human recombinant Aurora A	18529047
Insulin-like growth factor 1 receptor	IC50	=	22000.0	nM	4.66	Inhibition of human recombinant IGF1R	18529047
Epidermal growth factor receptor	IC50	=	23000.0	nM	4.64	Inhibition of human recombinant EGFR	18529047
Mitogen-activated protein kinase kinase kinase 8	IC50	=	32000.0	nM	4.5	Inhibition of human recombinant COT	18529047
Insulin receptor	IC50	=	43000.0	nM	4.37	Inhibition of human recombinant INS-R	18529047
Aurora kinase B	IC50	=	46000.0	nM	4.34	Inhibition of human recombinant Aurora B	18529047

PubMed	DOI	Target Context	# Activities
18529047	10.1021/jm8001185	NON-PROTEIN TARGET	2
18529047	10.1021/jm8001185	Unchecked	2
18529047	10.1021/jm8001185	Aurora kinase A	1
18529047	10.1021/jm8001185	Aurora kinase B	1
18529047	10.1021/jm8001185	Epidermal growth factor receptor	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	Insulin receptor	1
18529047	10.1021/jm8001185	Platelet-derived growth factor receptor beta	1
18529047	10.1021/jm8001185	Serine/threonine-protein kinase PLK4	1
18529047	10.1021/jm8001185	Angiopoietin-1 receptor	1
18529047	10.1021/jm8001185	Mitogen-activated protein kinase kinase kinase 8	1

Data from ChEMBL 36 via Core Engine