Compound Detail

CHEMBL1970083

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Nc1ncc(-c2ccncc2)c2scc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1970083
Phase	Preclinical
Structure Type	MOL
InChI Key	KKYPRNBBPBRJQX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

523.5

MW (Da)

7.41

ALogP

HBA

HBD

92.9

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H17F4N5OS
MW	523.52
Aromatic Rings	5
Heavy Atoms	37
NP-Likeness	-1.61

Activity Summary

Ki 43 meas. best 8.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
High affinity nerve growth factor receptor CHEMBL2815	Ki	8.6	8.6	2.5	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	8.5	8.5	3.2	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	8.0	8.0	10.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	8.0	8.0	10.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	8.0	8.0	10.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	7.9	7.9	12.6	1
Aurora kinase B CHEMBL2185	Ki	7.9	7.9	12.6	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.8	7.8	15.8	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	7.7	7.7	19.9	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	7.7	7.7	19.9	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	7.7	7.7	19.9	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	7.6	7.6	25.1	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	7.6	7.6	25.1	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	7.6	7.6	25.1	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	7.6	7.6	25.1	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	7.5	7.5	31.6	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	7.3	7.3	50.1	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	7.3	7.3	50.1	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	7.3	7.3	50.1	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	7.2	7.2	63.1	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	7.2	7.2	63.1	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	7.2	7.2	63.1	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	7.1	7.1	79.4	1
Aurora kinase A CHEMBL4722	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	6.8	6.8	158.5	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.8	6.8	158.5	1
Mitogen-activated protein kinase 13 CHEMBL2939	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.7	6.7	199.5	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.6	6.6	251.2	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	6.6	6.6	251.2	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	6.5	6.5	316.2	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.4	6.4	398.1	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	6.2	6.2	631.0	1
Casein kinase I isoform delta CHEMBL2828	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	6.1	6.1	794.3	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.0	6.0	1000.0	1
LIM domain kinase 1 CHEMBL3836	Ki	6.0	6.0	1000.0	1
Insulin receptor CHEMBL1981	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
High affinity nerve growth factor receptor	Ki	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
BDNF/NT-3 growth factors receptor	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...	-
Aurora kinase B	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	15.85	nM	7.8	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...	-
Tyrosine-protein kinase JAK2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
ALK tyrosine kinase receptor	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fyn	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 Lck	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ephrin type-A receptor 2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 3	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial 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