Compound Detail

CHEMBL1164180

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CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1164180
Phase	Preclinical
Structure Type	MOL
InChI Key	LJKJYKWDLJUZHA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

503.0

MW (Da)

5.00

ALogP

HBA

HBD

47.5

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H26ClF3N6
MW	502.97
Aromatic Rings	3
Heavy Atoms	35
NP-Likeness	-1.49

Activity Summary

Ki 39 meas. best 8.0

IC50 1 meas. best 8.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ALK tyrosine kinase receptor CHEMBL4247	IC50	8.0	8.0	10.0	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	8.0	8.0	10.0	1
Focal adhesion kinase 1 CHEMBL2695	Ki	7.9	7.9	12.6	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	7.6	7.6	25.1	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	7.4	7.4	39.8	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	7.3	7.3	50.1	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	7.0	7.0	100.0	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	6.7	6.7	199.5	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	6.6	6.6	251.2	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.6	6.6	251.2	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.5	6.5	316.2	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.3	6.3	501.2	1
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	6.3	6.3	501.2	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.2	6.2	631.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.1	6.1	794.3	1
Aurora kinase B CHEMBL2185	Ki	6.1	6.1	794.3	1
NT-3 growth factor receptor CHEMBL5608	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	6.1	6.1	794.3	1
Protein kinase C theta type CHEMBL3920	Ki	6.1	6.1	794.3	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.1	6.1	794.3	1
Aurora kinase A CHEMBL4722	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.0	6.0	1000.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.9	5.9	1258.9	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	5.9	5.9	1258.9	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	5.8	5.8	1584.9	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.8	5.8	1584.9	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	5.8	5.8	1584.9	1
LIM domain kinase 1 CHEMBL3836	Ki	5.7	5.7	1995.3	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	5.7	5.7	1995.3	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	5.7	5.7	1995.3	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	5.5	5.5	3162.3	1
Activin receptor type-1 CHEMBL5903	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	5.4	5.4	3981.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leukocyte tyrosine kinase receptor	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
ALK tyrosine kinase receptor	IC50	=	10.0	nM	8.0	Inhibition of ALK by time-resolved fluorescence assay	20483621
Focal adhesion kinase 1	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Activated CDC42 kinase 1	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
ALK tyrosine kinase receptor	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage-stimulating protein receptor	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
BDNF/NT-3 growth factors receptor	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Hepatocyte growth factor receptor	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK3	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Insulin-like growth factor 1 receptor	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor beta	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase TAO1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
20483621	10.1016/j.bmc.2010.04.087	Epidermal growth factor receptor	11
20483621	10.1016/j.bmc.2010.04.087	Tyrosine-protein kinase ABL1	9
20483621	10.1016/j.bmc.2010.04.087	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	9
20483621	10.1016/j.bmc.2010.04.087	Mast/stem cell growth factor receptor Kit	6
20483621	10.1016/j.bmc.2010.04.087	Receptor-type tyrosine-protein kinase FLT3	5
20483621	10.1016/j.bmc.2010.04.087	Proto-oncogene tyrosine-protein kinase receptor Ret	4
20483621	10.1016/j.bmc.2010.04.087	Hepatocyte growth factor receptor	3
20483621	10.1016/j.bmc.2010.04.087	Ribosomal protein S6 kinase alpha-6	2
20483621	10.1016/j.bmc.2010.04.087	Serine/threonine-protein kinase B-raf	2
20483621	10.1016/j.bmc.2010.04.087	Fibroblast growth factor receptor 3	2
20483621	10.1016/j.bmc.2010.04.087	Myosin light chain kinase, smooth muscle	2
20483621	10.1016/j.bmc.2010.04.087	Ribosomal protein S6 kinase alpha-5	2
20483621	10.1016/j.bmc.2010.04.087	Non-receptor tyrosine-protein kinase TYK2	2
20483621	10.1016/j.bmc.2010.04.087	ALK tyrosine kinase receptor	2
20483621	10.1016/j.bmc.2010.04.087	Ribosomal protein S6 kinase alpha-2	2
20483621	10.1016/j.bmc.2010.04.087	Ribosomal protein S6 kinase alpha-4	2
20483621	10.1016/j.bmc.2010.04.087	Tyrosine-protein kinase JAK1	2
20483621	10.1016/j.bmc.2010.04.087	Serine/threonine-protein kinase TAO1	2
20483621	10.1016/j.bmc.2010.04.087	Ribosomal protein S6 kinase alpha-1	2
20483621	10.1016/j.bmc.2010.04.087	RAC-alpha serine/threonine-protein kinase	1

Data from ChEMBL 36 via Core Engine