Compound Detail

CHEMBL260092

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Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)CCN2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL260092
Phase	Preclinical
Structure Type	MOL
InChI Key	FQYLJBVSYHZWLT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

441.4

MW (Da)

4.66

ALogP

HBA

HBD

117.3

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H18F3N7O
MW	441.42
Aromatic Rings	3
Heavy Atoms	32
NP-Likeness	-1.07

Activity Summary

Ki 42 meas. best 9.0

IC50 4 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	9.0	9.0	1.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	8.9	8.9	1.3	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	8.7	8.7	2.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.52	8.52	3.0	1
Aurora kinase B CHEMBL2185	Ki	8.5	8.5	3.2	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	8.22	8.22	6.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	8.2	8.2	6.3	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	8.2	8.2	6.3	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	8.1	8.1	7.9	1
Vascular endothelial growth factor receptor 2 CHEMBL3337	IC50	7.89	7.89	13.0	1
Aurora kinase A CHEMBL4722	Ki	7.7	7.7	19.9	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	7.4	7.4	39.8	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	7.1	7.1	79.4	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	Ki	7.1	7.1	79.4	1
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	Ki	7.0	7.0	100.0	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.8	6.8	158.5	1
Mitogen-activated protein kinase 13 CHEMBL2939	Ki	6.8	6.8	158.5	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.7	6.7	199.5	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	6.7	6.7	199.5	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	6.6	6.6	251.2	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.4	6.4	398.1	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.3	6.3	501.2	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.2	6.2	631.0	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	6.0	6.0	1000.0	1
LIM domain kinase 1 CHEMBL3836	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase 12 CHEMBL4674	Ki	5.8	5.8	1584.9	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	5.8	5.8	1584.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.6	5.6	2511.9	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.5	5.5	3162.3	1
Protein kinase C delta type CHEMBL2996	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	5.4	5.4	3981.1	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mast/stem cell growth factor receptor Kit	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	=	1.259	nM	8.9	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
Vascular endothelial growth factor receptor 2	IC50	=	3.0	nM	8.52	Inhibition of KDR in presence of 1 mM ATP	18362070
Aurora kinase B	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	IC50	=	6.0	nM	8.22	Inhibition of cKit	18362070
Vascular endothelial growth factor receptor 3	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
BDNF/NT-3 growth factors receptor	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
High affinity nerve growth factor receptor	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	IC50	=	13.0	nM	7.89	Inhibition of VEGF-induced KDR phosphorylation in mouse 3T3 cells	18362070
Aurora kinase A	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	Ki	=	79.43	nM	7.1	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...	-
Inhibitor of nuclear factor kappa-B kinase subunit alpha	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ephrin type-A receptor 2	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 13	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

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