Compound Detail

CHEMBL403402

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Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL403402
Phase	Preclinical
Structure Type	MOL
InChI Key	DBXOMQJZSQLQED-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

430.4

MW (Da)

5.01

ALogP

HBA

HBD

108.7

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H14F4N6O
MW	430.37
Aromatic Rings	4
Heavy Atoms	31
NP-Likeness	-1.65

Activity Summary

Ki 12 meas. best 9.7

IC50 6 meas. best 8.62

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	9.7	9.7	0.2	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	9.5	9.5	0.3	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	9.1	9.1	0.8	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	9.0	9.0	1.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	9.0	9.0	1.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	8.8	8.8	1.6	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.62	8.36	2.4	6
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	7.3	7.3	50.1	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	7.1	7.1	79.4	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.7	6.7	199.5	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	6.5	6.5	316.2	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 1	Ki	=	0.1995	nM	9.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	0.3162	nM	9.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	Ki	=	0.7943	nM	9.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	1.0	nM	9.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	1.0	nM	9.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	1.585	nM	8.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	IC50	=	2.4	nM	8.62	Inhibition of KDR kinase activity (unknown origin)	-
Vascular endothelial growth factor receptor 2	IC50	=	2.4	nM	8.62	Inhibition of KDR kinase activity (unknown origin)	-
Vascular endothelial growth factor receptor 2	IC50	=	2.4	nM	8.62	Inhibition of KDR by HTRF assay	18023347
Vascular endothelial growth factor receptor 2	IC50	=	7.9	nM	8.1	Inhibition of KDR (unknown origin) in cell-based assay	-
Vascular endothelial growth factor receptor 2	IC50	=	7.9	nM	8.1	Inhibition of KDR (unknown origin) in cell-based assay	-
Vascular endothelial growth factor receptor 2	IC50	=	7.9	nM	8.1	Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells	18023347
Tyrosine-protein kinase Lyn	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fyn	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase Src	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1007/s00044-011-9926-4	Vascular endothelial growth factor receptor 2	4
18023347	10.1016/j.bmcl.2007.10.018	Vascular endothelial growth factor receptor 2	2

Data from ChEMBL 36 via Core Engine