Compound Detail

CHEMBL2037224

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O=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1)Nc1cccc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2037224
Phase	Preclinical
Structure Type	MOL
InChI Key	JCRUDKWPDBIGME-UCQKPKSFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

503.5

MW (Da)

6.91

ALogP

HBA

HBD

98.0

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H20F3N5O2
MW	503.48
Aromatic Rings	4
Heavy Atoms	37
NP-Likeness	-1.15

Activity Summary

IC50 32 meas. best 8.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.4	7.845	4.0	4
High affinity nerve growth factor receptor CHEMBL2815	IC50	8.15	8.15	7.0	1
NT-3 growth factor receptor CHEMBL5608	IC50	7.4	7.4	40.0	1
Platelet-derived growth factor receptor beta CHEMBL2749	IC50	6.92	6.92	120.0	1
Mast/stem cell growth factor receptor Kit CHEMBL2034798	IC50	6.89	6.89	130.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2034799	IC50	6.0	6.0	1000.0	1
Insulin-like growth factor 1 receptor CHEMBL5381	IC50	5.82	5.82	1500.0	1
Hepatocyte growth factor receptor CHEMBL5585	IC50	5.82	5.82	1500.0	1
Vascular endothelial growth factor receptor 1 CHEMBL3516	IC50	5.82	5.82	1500.0	1
Fibroblast growth factor receptor 3 CHEMBL4066	IC50	5.77	5.77	1700.0	1
Ephrin type-B receptor 2 CHEMBL5961	IC50	5.77	5.77	1700.0	1
Unchecked CHEMBL612545	IC50	5.75	5.45	1800.0	2
Proto-oncogene tyrosine-protein kinase ROS CHEMBL2034802	IC50	5.75	5.75	1800.0	1
Mitogen-activated protein kinase 9 CHEMBL2034797	IC50	5.72	5.72	1900.0	1
Tyrosine-protein kinase Lyn CHEMBL2258	IC50	5.72	5.72	1900.0	1
Ephrin type-A receptor 3 CHEMBL2034794	IC50	5.72	5.72	1900.0	1
Fibroblast growth factor receptor 4 CHEMBL3839	IC50	5.72	5.72	1900.0	1
ALK tyrosine kinase receptor CHEMBL5771	IC50	5.7	5.7	2000.0	1
Tyrosine-protein kinase Fgr CHEMBL2034795	IC50	5.7	5.7	2000.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL2034796	IC50	5.68	5.68	2100.0	1
Tyrosine-protein kinase ZAP-70 CHEMBL2034801	IC50	5.64	5.64	2300.0	1
ADMET CHEMBL612558	IC50	5.62	5.62	2400.0	1
Macrophage-stimulating protein receptor CHEMBL1795170	IC50	5.57	5.57	2700.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL3074	IC50	5.55	5.55	2800.0	1
Insulin receptor CHEMBL3187	IC50	5.54	5.54	2900.0	1
Tyrosine-protein kinase receptor Tie-1 CHEMBL2034800	IC50	5.54	5.54	2900.0	1
Cytoplasmic tyrosine-protein kinase BMX CHEMBL2034793	IC50	5.48	5.48	3300.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL5570	IC50	5.47	5.47	3400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	4.0	nM	8.4	Antiproliferative activity against mouse BA/F3 cells expressing Tel-TRKA	24900443
NON-PROTEIN TARGET	IC50	=	4.0	nM	8.4	Antiproliferative activity against mouse BA/F3 cells expressing Tel-TRKC	24900443
NON-PROTEIN TARGET	IC50	=	5.0	nM	8.3	Antiproliferative activity against mouse BA/F3 cells expressing Tel-TRKB	24900443
High affinity nerve growth factor receptor	IC50	=	7.0	nM	8.15	Inhibition of TRKA by HTRF assay	24900443
NT-3 growth factor receptor	IC50	=	40.0	nM	7.4	Inhibition of TRKC by HTRF assay	24900443
Platelet-derived growth factor receptor beta	IC50	=	120.0	nM	6.92	Inhibition of Tel-fused PDGFRbeta in mouse BA/F3 cells	24900443
Mast/stem cell growth factor receptor Kit	IC50	=	130.0	nM	6.89	Inhibition of Tel-fused KIT in mouse BA/F3 cells	24900443
NON-PROTEIN TARGET	IC50	=	520.0	nM	6.28	Antiproliferative activity against mouse BA/F3 cells expressing Tel-KDR	24900443
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	1000.0	nM	6.0	Inhibition of Tel-fused RET in mouse BA/F3 cells	24900443
Hepatocyte growth factor receptor	IC50	=	1500.0	nM	5.82	Inhibition of Tel-fused MET in mouse BA/F3 cells	24900443
Vascular endothelial growth factor receptor 1	IC50	=	1500.0	nM	5.82	Inhibition of Tel-fused FLT1 in mouse BA/F3 cells	24900443
Insulin-like growth factor 1 receptor	IC50	=	1500.0	nM	5.82	Inhibition of Tel-fused IGF1R in mouse BA/F3 cells	24900443
Fibroblast growth factor receptor 3	IC50	=	1700.0	nM	5.77	Inhibition of Tel-fused FGFR3 in mouse BA/F3 cells	24900443
Ephrin type-B receptor 2	IC50	=	1700.0	nM	5.77	Inhibition of Tel-fused EPHB2 in mouse BA/F3 cells	24900443
Proto-oncogene tyrosine-protein kinase ROS	IC50	=	1800.0	nM	5.75	Inhibition of Tel-fused ROS in mouse BA/F3 cells	24900443
Unchecked	IC50	=	1800.0	nM	5.75	Inhibition of Bcr-ABL in mouse BA/F3 cells	24900443
Tyrosine-protein kinase Lyn	IC50	=	1900.0	nM	5.72	Inhibition of Tel-fused LYN in mouse BA/F3 cells	24900443
Ephrin type-A receptor 3	IC50	=	1900.0	nM	5.72	Inhibition of Tel-fused EPHA3 in mouse BA/F3 cells	24900443
Fibroblast growth factor receptor 4	IC50	=	1900.0	nM	5.72	Inhibition of Tel-fused FGFR4 in mouse BA/F3 cells	24900443
Mitogen-activated protein kinase 9	IC50	=	1900.0	nM	5.72	Inhibition of Tel-fused JNK2 in mouse BA/F3 cells	24900443

Literature References

PubMed	DOI	Target Context	# Activities
24900443	10.1021/ml200261d	NON-PROTEIN TARGET	4
24900443	10.1021/ml200261d	Unchecked	2
24900443	10.1021/ml200261d	Mitogen-activated protein kinase 9	1
24900443	10.1021/ml200261d	Fibroblast growth factor receptor 3	1
24900443	10.1021/ml200261d	Fibroblast growth factor receptor 4	1
24900443	10.1021/ml200261d	Tyrosine-protein kinase Fgr	1
24900443	10.1021/ml200261d	Vascular endothelial growth factor receptor 1	1
24900443	10.1021/ml200261d	Receptor-type tyrosine-protein kinase FLT3	1
24900443	10.1021/ml200261d	Macrophage colony-stimulating factor 1 receptor	1
24900443	10.1021/ml200261d	Insulin-like growth factor 1 receptor	1
24900443	10.1021/ml200261d	Insulin receptor	1
24900443	10.1021/ml200261d	Proto-oncogene tyrosine-protein kinase ROS	1
24900443	10.1021/ml200261d	Mast/stem cell growth factor receptor Kit	1
24900443	10.1021/ml200261d	Hepatocyte growth factor receptor	1
24900443	10.1021/ml200261d	Tyrosine-protein kinase Lyn	1
24900443	10.1021/ml200261d	Platelet-derived growth factor receptor beta	1
24900443	10.1021/ml200261d	Proto-oncogene tyrosine-protein kinase receptor Ret	1
24900443	10.1021/ml200261d	Macrophage-stimulating protein receptor	1
24900443	10.1021/ml200261d	Proto-oncogene tyrosine-protein kinase Src	1
24900443	10.1021/ml200261d	Tyrosine-protein kinase receptor Tie-1	1

Data from ChEMBL 36 via Core Engine