Compound Detail

CHEMBL1998585

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Nc1ncnc2scc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1998585
Phase	Preclinical
Structure Type	MOL
InChI Key	PTVPBWWDGZSEAF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

447.4

MW (Da)

5.74

ALogP

HBA

HBD

92.9

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H13F4N5OS
MW	447.42
Aromatic Rings	4
Heavy Atoms	31
NP-Likeness	-2.08

Activity Summary

Ki 88 meas. best 8.9

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	8.9	8.9	1.3	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	8.7	8.7	2.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	8.6	8.6	2.5	1
NT-3 growth factor receptor CHEMBL5608	Ki	8.6	8.6	2.5	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	8.3	8.3	5.0	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	8.0	8.0	10.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	8.0	8.0	10.0	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	7.9	7.9	12.6	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	7.9	7.9	12.6	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	7.9	7.9	12.6	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	7.7	7.7	19.9	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	7.7	7.7	19.9	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	7.7	7.7	19.9	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	7.6	7.6	25.1	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	7.6	7.6	25.1	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	7.5	7.5	31.6	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	7.4	7.4	39.8	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	7.4	7.4	39.8	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	7.2	7.2	63.1	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	7.2	7.2	63.1	1
Ribosomal protein S6 kinase alpha-4 CHEMBL3125	Ki	7.1	7.1	79.4	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	7.1	7.1	79.4	1
Focal adhesion kinase 1 CHEMBL2695	Ki	7.1	7.1	79.4	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	7.0	7.0	100.0	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	7.0	7.0	100.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase 13 CHEMBL2939	Ki	6.9	6.9	125.9	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.9	6.9	125.9	1
Protein-tyrosine kinase 2-beta CHEMBL5469	Ki	6.9	6.9	125.9	1
Megakaryocyte-associated tyrosine-protein kinase CHEMBL4175	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	6.7	6.7	199.5	1
Aurora kinase A CHEMBL4722	Ki	6.7	6.7	199.5	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.6	6.6	251.2	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.6	6.6	251.2	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.6	6.6	251.2	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.6	6.6	251.2	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.4	6.4	398.1	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.4	6.4	398.1	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase 12 CHEMBL4674	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	6.4	6.4	398.1	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	6.4	6.4	398.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase receptor UFO	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	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	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	5.012	nM	8.3	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...	-
High affinity nerve growth factor receptor	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
ALK tyrosine kinase receptor	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...	-
BDNF/NT-3 growth factors receptor	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like serine/threonine-protein kinase	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	Ki	=	39.81	nM	7.4	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 PLK4	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 3	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine