Compound Detail

CHEMBL315546

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O=CN1CCN(c2ccc(/C=C3\C(=O)Nc4ccccc43)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL315546
Phase	Preclinical
Structure Type	MOL
InChI Key	ZNFJBJDODKHWED-AQTBWJFISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

333.4

MW (Da)

2.46

ALogP

HBA

HBD

52.6

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	5.96	5.96	1100.0	1
Vascular endothelial growth factor receptor 1 CHEMBL3516	IC50	5.8	5.8	1600.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	5.29	5.29	5100.0	1
Vascular endothelial growth factor receptor 2 CHEMBL3337	IC50	5.29	5.29	5128.6	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	5.0	5.0	10000.0	2
Unchecked CHEMBL612545	IC50	5.0	5.0	10000.0	1
Fibroblast growth factor receptor 1 CHEMBL3960	IC50	4.7	4.7	20000.0	2
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	4.04	4.04	90200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	1100.0	nM	5.96	Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells	20117004
Vascular endothelial growth factor receptor 1	IC50	=	1600.0	nM	5.8	Concentration required to achieve 50% inhibition of tyrosine phosphorylation on ...	9651163
Vascular endothelial growth factor receptor 2	IC50	=	5128.61	nM	5.29	Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)	10956210
Platelet-derived growth factor receptor beta	IC50	=	5100.0	nM	5.29	Test concentration required to achieve 50% inhibition of tyrosine phosphorylatio...	9651163
Unchecked	IC50	=	10000.0	nM	5.0	Inhibition of FGFR autophosphorylation	18316139
Fibroblast growth factor receptor 1	IC50	=	10000.0	nM	5.0	Inhibition of FGFR1K autophosphorylation activity assessed as [32P] incorporatio...	9139660
Fibroblast growth factor receptor 1	IC50	=	10000.0	nM	5.0	Inhibition of FGFR1 kinase domain (unknown origin)	27914362
Fibroblast growth factor receptor 1	IC50	=	20000.0	nM	4.7	Inhibition of acidic FGF-stimulated FGFR1 tyrosine autophosphorylation in mouse ...	9139660
Fibroblast growth factor receptor 1	IC50	=	20000.0	nM	4.7	Inhibition of FGF induced FGFR1 autophosphorylation in mouse NIH 3T3 cells prein...	27914362
Receptor tyrosine-protein kinase erbB-2	IC50	=	90200.0	nM	4.04	Concentration required to achieve 50% inhibition of tyrosine phosphorylation on ...	9651163

PubMed	DOI	Target Context	# Activities
25456085	10.1016/j.bmc.2014.10.017	NON-PROTEIN TARGET	6
9139660	10.1126/science.276.5314.955	Fibroblast growth factor receptor 1	5
9139660	10.1126/science.276.5314.955	Epidermal growth factor receptor	4
9139660	10.1126/science.276.5314.955	Platelet-derived growth factor receptor	4
9139660	10.1126/science.276.5314.955	Insulin receptor	3
27914362	10.1016/j.ejmech.2016.11.052	Fibroblast growth factor receptor 1	2
18316139	10.1016/j.ejmech.2008.01.012	Unchecked	1
9651163	10.1021/jm980123i	Insulin-like growth factor 1 receptor	1
9139660	10.1126/science.276.5314.955	NIH3T3	1
9651163	10.1021/jm980123i	Receptor tyrosine-protein kinase erbB-2	1
9651163	10.1021/jm980123i	Epidermal growth factor receptor	1
9651163	10.1021/jm980123i	Vascular endothelial growth factor receptor 1	1
20117004	10.1016/j.bmc.2010.01.011	Proto-oncogene tyrosine-protein kinase receptor Ret	1
25456085	10.1016/j.bmc.2014.10.017	NCI-H1975	1
25456085	10.1016/j.bmc.2014.10.017	A549	1
25456085	10.1016/j.bmc.2014.10.017	U-251	1
9651163	10.1021/jm980123i	Platelet-derived growth factor receptor beta	1
25456085	10.1016/j.bmc.2014.10.017	Fibroblast growth factor receptor 1	1
10956210	10.1021/jm990609e	Vascular endothelial growth factor receptor 2	1

Data from ChEMBL 36 via Core Engine