Compound Detail

CHEMBL453737

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COc1cc2c(Oc3ccc(-c4cnc(Nc5ccc(F)cc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL453737
Phase	Preclinical
Structure Type	MOL
InChI Key	ONSZEUCTVQJHOZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

629.7

MW (Da)

5.92

ALogP

HBA

HBD

100.0

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 8.31

Ki 4 meas. best 8.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatocyte growth factor receptor CHEMBL3717	IC50	8.31	8.31	4.9	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	8.31	8.31	4.9	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	8.3	8.3	5.0	1
Unchecked CHEMBL612545	Ki	7.66	7.66	22.0	1
Angiopoietin-1 receptor CHEMBL4128	IC50	7.58	7.58	26.0	1
Tyrosine-protein kinase BTK CHEMBL5251	IC50	7.57	7.57	27.0	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	7.55	7.55	28.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	7.35	7.35	45.0	1
Hepatocyte growth factor CHEMBL5479	IC50	7.19	7.14	64.0	2
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.86	6.86	139.0	1
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	6.85	6.85	140.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.77	5.77	1700.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	5.47	5.47	3400.0	1
Unchecked CHEMBL612545	IC50	5.44	5.44	3600.0	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	IC50	5.24	5.24	5700.0	1

Parameter	Value	Units	Species
CL	9.333	mL.min-1.kg-1	Rattus norvegicus
F	34.0	%	Rattus norvegicus
T1/2	2.4	hr	Rattus norvegicus
Vd	3.4	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatocyte growth factor receptor	IC50	=	4.9	nM	8.31	Inhibition of human c-MET	21641696
Hepatocyte growth factor receptor	Ki	=	4.9	nM	8.31	Inhibition of cMet by HTRF assay	18763753
Vascular endothelial growth factor receptor 3	IC50	=	5.0	nM	8.3	Inhibition of Flt4 kinase	18763753
Unchecked	Ki	=	22.0	nM	7.66	Inhibition of IGFR	18763753
Angiopoietin-1 receptor	IC50	=	26.0	nM	7.58	Inhibition of Tie2 kinase	18763753
Tyrosine-protein kinase BTK	IC50	=	27.0	nM	7.57	Inhibition of BTK	18763753
Macrophage-stimulating protein receptor	Ki	=	28.0	nM	7.55	Inhibition of phosphorylated RON	18763753
Vascular endothelial growth factor receptor 1	IC50	=	45.0	nM	7.35	Inhibition of Flt1 kinase	18763753
Hepatocyte growth factor	IC50	=	64.0	nM	7.19	Inhibition of human recombinant HGF-mediated cMet phosphorylation in human PC3 c...	18763753
Hepatocyte growth factor	IC50	=	82.0	nM	7.09	Inhibition of human recombinant HGF-mediated cMet phosphorylation in mouse CT26 ...	18763753
Vascular endothelial growth factor receptor 2	Ki	=	139.0	nM	6.86	Inhibition of phosphorylated KDR by HTRF assay	18763753
Fibroblast growth factor receptor 2	IC50	=	140.0	nM	6.85	Inhibition of FGFRK2	18763753
Epidermal growth factor receptor	IC50	=	1700.0	nM	5.77	Inhibition of EGFR	18763753
Tyrosine-protein kinase JAK2	IC50	=	3400.0	nM	5.47	Inhibition of JAK2	18763753
Unchecked	IC50	=	3600.0	nM	5.44	Inhibition of P38 kinase	18763753
Ribosomal protein S6 kinase beta-1	IC50	=	5700.0	nM	5.24	Inhibition of P70S6	18763753

PubMed	DOI	Target Context	# Activities
18763753	10.1021/jm8006189	Unchecked	26
18763753	10.1021/jm8006189	Rattus norvegicus	4
18763753	10.1021/jm8006189	Hepatocyte growth factor	2
21641696	10.1016/j.ejmech.2011.05.031	Hepatocyte growth factor receptor	1
18763753	10.1021/jm8006189	Hepatocyte growth factor receptor	1
18763753	10.1021/jm8006189	Ribosomal protein S6 kinase alpha-5	1
18763753	10.1021/jm8006189	cAMP-dependent protein kinase catalytic subunit alpha	1
18763753	10.1021/jm8006189	Ribosomal protein S6 kinase beta-1	1
18763753	10.1021/jm8006189	Fibroblast growth factor receptor 2	1
18763753	10.1021/jm8006189	Vascular endothelial growth factor receptor 3	1
18763753	10.1021/jm8006189	Vascular endothelial growth factor receptor 1	1
18763753	10.1021/jm8006189	Epidermal growth factor receptor	1
18763753	10.1021/jm8006189	Tyrosine-protein kinase ZAP-70	1
18763753	10.1021/jm8006189	Tyrosine-protein kinase JAK3	1
18763753	10.1021/jm8006189	Tyrosine-protein kinase JAK2	1
18763753	10.1021/jm8006189	Angiopoietin-1 receptor	1
18763753	10.1021/jm8006189	Tyrosine-protein kinase BTK	1
18763753	10.1021/jm8006189	Tyrosine-protein kinase Lck	1
18763753	10.1021/jm8006189	Mus musculus	1
18763753	10.1021/jm8006189	Macrophage-stimulating protein receptor	1

Data from ChEMBL 36 via Core Engine