Compound Detail

CHEMBL1988717

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Cn1cc(-c2cnn3c(N)c(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)cnc23)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1988717
Phase	Preclinical
Structure Type	MOL
InChI Key	UOOZSMNSBYVUGZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

492.5

MW (Da)

5.04

ALogP

HBA

HBD

115.2

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H19F3N8O
MW	492.47
Aromatic Rings	5
Heavy Atoms	36
NP-Likeness	-1.93

Activity Summary

Ki 44 meas. best 9.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	9.4	9.4	0.4	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	9.0	9.0	1.0	1
NT-3 growth factor receptor CHEMBL5608	Ki	8.9	8.9	1.3	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	8.8	8.8	1.6	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	8.7	8.7	2.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	8.7	8.7	2.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	8.7	8.7	2.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	8.5	8.5	3.2	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	8.4	8.4	4.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	8.2	8.2	6.3	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	8.2	8.2	6.3	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	8.1	8.1	7.9	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	7.9	7.9	12.6	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	7.9	7.9	12.6	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	7.8	7.8	15.8	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	7.6	7.6	25.1	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	7.6	7.6	25.1	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	7.6	7.6	25.1	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	7.3	7.3	50.1	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	7.1	7.1	79.4	1
Aurora kinase B CHEMBL2185	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.6	6.6	251.2	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.5	6.5	316.2	1
Protein-tyrosine kinase 6 CHEMBL4601	Ki	6.5	6.5	316.2	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.3	6.3	501.2	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	6.2	6.2	631.0	1
Aurora kinase A CHEMBL4722	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.0	6.0	1000.0	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Ki	5.8	5.8	1584.9	1
Protein-tyrosine kinase 2-beta CHEMBL5469	Ki	5.8	5.8	1584.9	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.6	5.6	2511.9	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	5.3	5.3	5011.9	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.2	5.2	6309.6	1
LIM domain kinase 1 CHEMBL3836	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 1	Ki	=	0.3981	nM	9.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	1.0	nM	9.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	1.585	nM	8.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	1.995	nM	8.7	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 3	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fyn	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ephrin type-A 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...	-
Tyrosine-protein kinase ABL1	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
BDNF/NT-3 growth factors receptor	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase Src	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
High affinity nerve growth factor receptor	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ITK/TSK	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine