Compound Detail

CHEMBL411903

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Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)CCN2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL411903
Phase	Preclinical
Structure Type	MOL
InChI Key	QONPPIZSNSSCSK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

459.4

MW (Da)

4.80

ALogP

HBA

HBD

117.3

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H17F4N7O
MW	459.41
Aromatic Rings	3
Heavy Atoms	33
NP-Likeness	-1.37

Activity Summary

Ki 74 meas. best 9.2

IC50 4 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	9.2	9.2	0.6	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	8.8	8.8	1.6	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	8.7	8.7	2.0	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	8.5	8.5	3.2	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	8.4	8.4	4.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.4	8.4	4.0	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	8.4	8.4	4.0	1
Aurora kinase B CHEMBL2185	Ki	8.4	8.4	4.0	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	8.3	8.3	5.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	8.2	8.2	6.3	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	8.1	8.1	7.9	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	7.96	7.96	11.0	1
Protein-tyrosine kinase 2-beta CHEMBL5469	Ki	7.7	7.7	19.9	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	7.6	7.6	25.1	1
Aurora kinase A CHEMBL4722	Ki	7.6	7.6	25.1	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	7.5	7.5	31.6	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	7.2	7.2	63.1	1
Mitogen-activated protein kinase 13 CHEMBL2939	Ki	7.0	7.0	100.0	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	7.0	7.0	100.0	1
Vascular endothelial growth factor receptor 2 CHEMBL3337	IC50	6.92	6.92	121.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.9	6.9	125.9	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.9	6.9	125.9	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.8	6.8	158.5	1
Focal adhesion kinase 1 CHEMBL2695	Ki	6.7	6.7	199.5	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.7	6.7	199.5	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.7	6.7	199.5	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.7	6.7	199.5	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	6.6	6.6	251.2	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	6.6	6.6	251.2	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.5	6.5	316.2	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.5	6.5	316.2	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.4	6.4	398.1	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.3	6.3	501.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.3	6.3	501.2	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.3	6.3	501.2	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.1	6.1	794.3	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.1	6.1	794.3	1
Mitogen-activated protein kinase 12 CHEMBL4674	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	5.9	5.9	1258.9	1
LIM domain kinase 1 CHEMBL3836	Ki	5.9	5.9	1258.9	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	5.9	5.9	1258.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 1	Ki	=	0.631	nM	9.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	1.585	nM	8.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	2.0	nM	8.7	Inhibition of Flt3	18362070
High affinity nerve growth factor receptor	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
BDNF/NT-3 growth factors receptor	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	IC50	=	4.0	nM	8.4	Inhibition of KDR in presence of 1 mM ATP	18362070
ALK tyrosine kinase receptor	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	IC50	=	11.0	nM	7.96	Inhibition of cKit	18362070
Protein-tyrosine kinase 2-beta	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-interacting serine/threonine-protein kinase 2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ephrin type-A receptor 2	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 13	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	IC50	=	121.0	nM	6.92	Inhibition of VEGF-induced KDR phosphorylation in mouse 3T3 cells	18362070

Literature References

PubMed	DOI	Target Context	# Activities
18362070	10.1016/j.bmcl.2008.03.021	Vascular endothelial growth factor receptor 2	2
18362070	10.1016/j.bmcl.2008.03.021	Receptor-type tyrosine-protein kinase FLT3	1
18362070	10.1016/j.bmcl.2008.03.021	Mast/stem cell growth factor receptor Kit	1

Data from ChEMBL 36 via Core Engine