Compound Detail

CHEMBL213505

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Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL213505
Phase	Preclinical
Structure Type	MOL
InChI Key	ZXLFIHLBHMLHFJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

414.4

MW (Da)

4.53

ALogP

HBA

HBD

119.0

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H13F3N6O2
MW	414.35
Aromatic Rings	4
Heavy Atoms	30
NP-Likeness	-1.68

Activity Summary

Ki 60 meas. best 8.5

IC50 2 meas. best 7.16

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	8.5	8.5	3.2	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	8.1	8.1	7.9	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	8.0	8.0	10.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	8.0	8.0	10.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	7.9	7.9	12.6	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	7.9	7.9	12.6	1
Serine/threonine-protein kinase NLK CHEMBL5364	Ki	7.7	7.7	19.9	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	7.5	7.5	31.6	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	7.2	7.2	63.1	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.16	6.965	70.0	2
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	7.1	7.1	79.4	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	7.0	7.0	100.0	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.9	6.9	125.9	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	6.7	6.7	199.5	1
Aurora kinase B CHEMBL2185	Ki	6.7	6.7	199.5	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	6.7	6.7	199.5	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.6	6.6	251.2	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.5	6.5	316.2	1
Aurora kinase A CHEMBL4722	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.4	6.4	398.1	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.3	6.3	501.2	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.3	6.3	501.2	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.2	6.2	631.0	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.2	6.2	631.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.9	5.9	1258.9	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.9	5.9	1258.9	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	5.9	5.9	1258.9	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	5.9	5.9	1258.9	1
Focal adhesion kinase 1 CHEMBL2695	Ki	5.9	5.9	1258.9	1
SRSF protein kinase 1 CHEMBL4375	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.7	5.7	1995.3	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	5.7	5.7	1995.3	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.7	5.7	1995.3	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.5	5.5	3162.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.5	5.5	3162.3	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase PAK 1 CHEMBL4600	Ki	5.4	5.4	3981.1	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.4	5.4	3981.1	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.4	5.4	3981.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein kinase FLT3	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase NLK	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ephrin type-A receptor 2	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK3	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	IC50	=	70.0	nM	7.16	Inhibition of KDR	16735117
Vascular endothelial growth factor receptor 3	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	IC50	=	170.0	nM	6.77	Inhibition of KDR by cellular assay	16735117
BDNF/NT-3 growth factors receptor	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase ROS	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
16735117	10.1016/j.bmcl.2006.05.057	Vascular endothelial growth factor receptor 2	2

Data from ChEMBL 36 via Core Engine