Compound Detail

CHEMBL569880

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C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OCCOC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL569880
Phase	Preclinical
Structure Type	MOL
InChI Key	JTLHPKSZESHKCP-IBGZPJMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

532.0

MW (Da)

4.45

ALogP

HBA

HBD

105.7

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 13 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-BR-3 CHEMBL613834	IC50	8.15	8.15	7.0	1
A-431 CHEMBL614069	IC50	8.15	8.15	7.0	1
Epidermal growth factor receptor CHEMBL203	IC50	8.05	8.005	9.0	2
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	7.75	7.75	18.0	1
NCI-H1975 CHEMBL614348	IC50	7.2	7.2	63.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.22	6.22	600.0	1
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	5.7	5.7	2000.0	1
Angiopoietin-1 receptor CHEMBL4128	IC50	5.66	5.66	2200.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	5.35	5.35	4500.0	1
HS27 CHEMBL614666	IC50	5.13	5.13	7442.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	5.0	5.0	10000.0	1
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	IC50	5.0	5.0	10000.0	1

Parameter	Value	Units	Species
AUC	428.5	ng.hr.mL-1	Rattus norvegicus
Cmax	276.15	nM	Rattus norvegicus
F	24.8	%	Rattus norvegicus
T1/2	4.2	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-431	IC50	=	7.0	nM	8.15	Cytotoxicity against human A431 cells after 72 hrs by SRB assay	19888761
SK-BR-3	IC50	=	7.0	nM	8.15	Cytotoxicity against human SKBR3 cells after 72 hrs by SRB assay	19888761
Epidermal growth factor receptor	IC50	=	9.0	nM	8.05	Inhibition of Her1 by fluorescence polarization assay	19888761
Epidermal growth factor receptor	IC50	=	11.0	nM	7.96	Inhibition of Her1 T790M mutant by fluorescence polarization assay	19888761
Receptor tyrosine-protein kinase erbB-2	IC50	=	18.0	nM	7.75	Inhibition of Her2 by fluorescence polarization assay	19888761
NCI-H1975	IC50	=	63.0	nM	7.2	Cytotoxicity against human NCI-H1975 cells after 24 hrs by MTT assay	19888761
Vascular endothelial growth factor receptor 2	IC50	=	600.0	nM	6.22	Inhibition of KDR	19888761
Fibroblast growth factor receptor 2	IC50	=	2000.0	nM	5.7	Inhibition of FGFR2	19888761
Angiopoietin-1 receptor	IC50	=	2200.0	nM	5.66	Inhibition of Tek	19888761
Vascular endothelial growth factor receptor 3	IC50	=	4500.0	nM	5.35	Inhibition of Flt4	19888761
HS27	IC50	=	7442.0	nM	5.13	Cytotoxicity against human HS27 cells after 72 hrs by SRB assay	19888761
Vascular endothelial growth factor receptor 1	IC50	=	10000.0	nM	5.0	Inhibition of Flt1	19888761
RAF proto-oncogene serine/threonine-protein kinase	IC50	=	10000.0	nM	5.0	Inhibition of Raf1	19888761

PubMed	DOI	Target Context	# Activities
19888761	10.1021/jm901146p	Rattus norvegicus	4
19888761	10.1021/jm901146p	Epidermal growth factor receptor	2
19888761	10.1021/jm901146p	A-431	2
19888761	10.1021/jm901146p	Vascular endothelial growth factor receptor 1	1
19888761	10.1021/jm901146p	Mus musculus	1
19888761	10.1021/jm901146p	Platelet-derived growth factor receptor alpha	1
19888761	10.1021/jm901146p	Receptor-type tyrosine-protein kinase FLT3	1
19888761	10.1021/jm901146p	Proto-oncogene tyrosine-protein kinase Src	1
19888761	10.1021/jm901146p	Tyrosine-protein kinase ABL1	1
19888761	10.1021/jm901146p	Tyrosine-protein kinase Lck	1
19888761	10.1021/jm901146p	Proto-oncogene tyrosine-protein kinase receptor Ret	1
19888761	10.1021/jm901146p	Receptor tyrosine-protein kinase erbB-4	1
19888761	10.1021/jm901146p	RAF proto-oncogene serine/threonine-protein kinase	1
19888761	10.1021/jm901146p	Vascular endothelial growth factor receptor 3	1
19888761	10.1021/jm901146p	Angiopoietin-1 receptor	1
19888761	10.1021/jm901146p	Fibroblast growth factor receptor 2	1
19888761	10.1021/jm901146p	Vascular endothelial growth factor receptor 2	1
19888761	10.1021/jm901146p	HS27	1
19888761	10.1021/jm901146p	NCI-H1975	1
19888761	10.1021/jm901146p	Receptor tyrosine-protein kinase erbB-2	1

Data from ChEMBL 36 via Core Engine