Compound Detail

CHEMBL571040

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C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCCOC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL571040
Phase	Preclinical
Structure Type	MOL
InChI Key	TXSZGBMOPCXBTP-FQEVSTJZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

514.0

MW (Da)

4.31

ALogP

HBA

HBD

105.7

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 16 meas. best 8.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HS27 CHEMBL614666	IC50	8.49	8.49	3.2	1
SK-BR-3 CHEMBL613834	IC50	8.1	8.1	8.0	1
A-431 CHEMBL614069	IC50	8.1	8.1	8.0	1
Epidermal growth factor receptor CHEMBL203	IC50	7.89	7.755	13.0	2
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	7.38	7.38	42.0	1
NCI-H1975 CHEMBL614348	IC50	6.67	6.67	213.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	6.52	6.52	300.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	6.3	6.3	500.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	6.16	6.16	700.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.1	6.1	800.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.89	5.89	1300.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	5.57	5.57	2700.0	1
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	5.39	5.39	4100.0	1
Angiopoietin-1 receptor CHEMBL4128	IC50	5.3	5.3	5000.0	1
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	IC50	5.0	5.0	10000.0	1

Parameter	Value	Units	Species
AUC	2019.3	ng.hr.mL-1	Rattus norvegicus
Cmax	3397.15	nM	Rattus norvegicus
F	76.5	%	Rattus norvegicus
T1/2	76.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HS27	IC50	=	3.2	nM	8.49	Cytotoxicity against human HS27 cells after 72 hrs by SRB assay	19888761
A-431	IC50	=	8.0	nM	8.1	Cytotoxicity against human A431 cells after 72 hrs by SRB assay	19888761
SK-BR-3	IC50	=	8.0	nM	8.1	Cytotoxicity against human SKBR3 cells after 72 hrs by SRB assay	19888761
Epidermal growth factor receptor	IC50	=	13.0	nM	7.89	Inhibition of Her1 by fluorescence polarization assay	19888761
Epidermal growth factor receptor	IC50	=	24.0	nM	7.62	Inhibition of Her1 T790M mutant by fluorescence polarization assay	19888761
Receptor tyrosine-protein kinase erbB-2	IC50	=	42.0	nM	7.38	Inhibition of Her2 by fluorescence polarization assay	19888761
NCI-H1975	IC50	=	213.0	nM	6.67	Cytotoxicity against human NCI-H1975 cells after 24 hrs by MTT assay	19888761
Tyrosine-protein kinase Lck	IC50	=	300.0	nM	6.52	Inhibition of Lck	19888761
Tyrosine-protein kinase ABL1	IC50	=	500.0	nM	6.3	Inhibition of Abl1	19888761
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	700.0	nM	6.16	Inhibition of Ret	19888761
Proto-oncogene tyrosine-protein kinase Src	IC50	=	800.0	nM	6.1	Inhibition of Src	19888761
Vascular endothelial growth factor receptor 2	IC50	=	1300.0	nM	5.89	Inhibition of KDR	19888761
Vascular endothelial growth factor receptor 3	IC50	=	2700.0	nM	5.57	Inhibition of Flt4	19888761
Fibroblast growth factor receptor 2	IC50	=	4100.0	nM	5.39	Inhibition of FGFR2	19888761
Angiopoietin-1 receptor	IC50	=	5000.0	nM	5.3	Inhibition of Tek	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	Mus musculus	4
19888761	10.1021/jm901146p	Epidermal growth factor receptor	3
19888761	10.1021/jm901146p	A-431	2
19888761	10.1021/jm901146p	Vascular endothelial growth factor receptor 2	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	Vascular endothelial growth factor receptor 1	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	Angiopoietin-1 receptor	1
19888761	10.1021/jm901146p	Fibroblast growth factor receptor 2	1
19888761	10.1021/jm901146p	Vascular endothelial growth factor receptor 3	1
19888761	10.1021/jm901146p	Proto-oncogene tyrosine-protein kinase Src	1
19888761	10.1021/jm901146p	Proto-oncogene tyrosine-protein kinase receptor Ret	1
19888761	10.1021/jm901146p	Tyrosine-protein kinase ABL1	1
19888761	10.1021/jm901146p	Tyrosine-protein kinase Lck	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