Compound Detail

CHEMBL402846

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Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL402846
Phase	Preclinical
Structure Type	MOL
InChI Key	YEPNVBNYCRGZRX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

390.4

MW (Da)

4.31

ALogP

HBA

HBD

97.9

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H19FN6O
MW	390.42
Aromatic Rings	4
Heavy Atoms	29
NP-Likeness	-1.72

Activity Summary

Ki 75 meas. best 9.5

IC50 6 meas. best 8.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	9.5	9.5	0.3	2
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	9.4	9.4	0.4	2
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	9.1	9.1	0.8	2
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	9.0	9.0	1.0	2
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	8.7	8.7	2.0	2
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.52	8.315	3.0	6
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	8.0	8.0	10.0	2
Tyrosine-protein kinase FRK CHEMBL4223	Ki	7.2	7.2	63.1	2
NT-3 growth factor receptor CHEMBL5608	Ki	6.8	6.8	158.5	2
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.8	6.8	158.5	2
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	6.7	6.7	199.5	2
ALK tyrosine kinase receptor CHEMBL4247	Ki	6.5	6.5	316.2	2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.5	6.5	316.2	2
Hepatocyte growth factor receptor CHEMBL3717	Ki	6.4	6.4	398.1	1
Aurora kinase B CHEMBL2185	Ki	6.4	6.4	398.1	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.3	6.3	501.2	2
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.3	6.3	501.2	2
Aurora kinase A CHEMBL4722	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	6.3	6.3	501.2	2
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	6.2	6.2	631.0	2
Ephrin type-A receptor 2 CHEMBL2068	Ki	6.2	6.2	631.0	2
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	6.0	6.0	1000.0	2
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	6.0	6.0	1000.0	1
Casein kinase I isoform delta CHEMBL2828	Ki	6.0	6.0	1000.0	2
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	5.9	5.9	1258.9	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.9	5.9	1258.9	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.9	5.9	1258.9	2
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	5.8	5.8	1584.9	2
Rho-associated protein kinase 2 CHEMBL2973	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.8	5.8	1584.9	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.7	5.7	1995.3	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.7	5.7	1995.3	1
Casein kinase I isoform alpha CHEMBL2793	Ki	5.7	5.7	1995.3	2
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.6	5.6	2511.9	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.5	5.5	3162.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	5.5	5.5	3162.3	2
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.5	5.5	3162.3	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.5	5.5	3162.3	2
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.5	5.5	3162.3	2
Mitogen-activated protein kinase 13 CHEMBL2939	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.4	5.4	3981.1	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.2	5.2	6309.6	2
SRSF protein kinase 1 CHEMBL4375	Ki	5.2	5.2	6309.6	1
LIM domain kinase 1 CHEMBL3836	Ki	5.1	5.1	7943.3	2
Misshapen-like kinase 1 CHEMBL5518	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.1	5.1	7943.3	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	11790.68	ng.hr.mL-1	Mus musculus
CL	11.5	mL.min-1.kg-1	Mus musculus
F	81.0	%	Mus musculus
T1/2	1.5	hr	Mus musculus
Vd	1.48	L.kg-1	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mast/stem cell growth factor receptor Kit	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	=	0.3162	nM	9.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	0.3981	nM	9.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	0.3981	nM	9.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	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	=	0.7943	nM	9.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	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	=	1.0	nM	9.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	IC50	=	3.0	nM	8.52	Inhibition of KDR (unknown origin) in cell-based assay	-
Vascular endothelial growth factor receptor 2	IC50	=	3.0	nM	8.52	Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells	18023347
Vascular endothelial growth factor receptor 2	IC50	=	3.0	nM	8.52	Inhibition of KDR (unknown origin) in cell-based assay	-
Vascular endothelial growth factor receptor 2	IC50	=	7.7	nM	8.11	Inhibition of KDR kinase activity (unknown origin)	-
Vascular endothelial growth factor receptor 2	IC50	=	7.7	nM	8.11	Inhibition of KDR kinase activity (unknown origin)	-
Vascular endothelial growth factor receptor 2	IC50	=	7.7	nM	8.11	Inhibition of KDR by HTRF assay	18023347
Tyrosine-protein kinase receptor UFO	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
18023347	10.1016/j.bmcl.2007.10.018	Mus musculus	6
-	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