Compound Detail

CHEMBL1825138

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CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1825138
Phase	Preclinical
Structure Type	MOL
InChI Key	KTEIFNKAUNYNJU-UHFFFAOYSA-N

Targets

118

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

450.4

MW (Da)

5.04

ALogP

HBA

HBD

78.0

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H22Cl2FN5O
MW	450.35
Aromatic Rings	3
Heavy Atoms	30
NP-Likeness	-0.99

Activity Summary

Ki 113 meas. best 9.2

IC50 5 meas. best 7.74

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatocyte growth factor receptor CHEMBL3717	Ki	9.2	8.1775	0.6	4
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	8.8	8.8	1.6	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	8.6	7.95	2.5	2
ALK tyrosine kinase receptor CHEMBL4247	Ki	8.5	7.8667	3.2	3
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	8.3	8.15	5.0	2
NT-3 growth factor receptor CHEMBL5608	Ki	8.3	7.4	5.0	2
Hepatocyte growth factor receptor CHEMBL3717	IC50	7.74	7.74	18.3	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	7.5	7.45	31.6	2
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	7.5	7.45	31.6	2
ALK tyrosine kinase receptor CHEMBL4247	IC50	7.44	6.77	36.0	2
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	7.4	6.85	39.8	2
Aurora kinase B CHEMBL2185	Ki	7.4	7.0667	39.8	3
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	7.4	7.35	39.8	2
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Ki	7.3	7.3	50.1	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	7.3	6.7667	50.1	3
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	7.3	6.6	50.1	3
Focal adhesion kinase 1 CHEMBL2695	Ki	7.2	6.5667	63.1	3
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	7.1	6.45	79.4	2
Aurora kinase A CHEMBL4722	Ki	7.1	6.8	79.4	2
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	7.04	7.04	92.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	7.0	6.7	100.0	3
LIM domain kinase 1 CHEMBL3836	Ki	7.0	7.0	100.0	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	7.0	6.4333	100.0	3
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	6.9	6.25	125.9	2
Ephrin type-A receptor 2 CHEMBL2068	Ki	6.9	6.75	125.9	2
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	6.8	6.1333	158.5	3
Activin receptor type-1 CHEMBL5903	Ki	6.8	6.35	158.5	2
Protein-tyrosine kinase 2-beta CHEMBL5469	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.7	6.1	199.5	3
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	6.7	6.65	199.5	2
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	6.7	6.6	199.5	2
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	6.6	6.6	251.2	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.6	6.55	251.2	2
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	6.5	6.5	316.2	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	6.5	6.0	316.2	2
Insulin receptor CHEMBL1981	Ki	6.4	6.4	398.1	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	6.4	6.4	398.1	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.3	6.3	501.2	1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	Ki	6.3	6.3	501.2	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	6.3	6.1	501.2	2
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	6.2	6.2	631.0	1
Testis-specific serine/threonine-protein kinase 2 CHEMBL6014	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.2	6.1	631.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.2	5.95	631.0	2
Cyclin-dependent kinase 7 CHEMBL3055	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase SYK CHEMBL2599	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
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	6.1	5.7	794.3	2
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.1	5.8	794.3	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatocyte growth factor receptor	Ki	=	0.631	nM	9.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase ROS	Ki	=	1.585	nM	8.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leukocyte tyrosine kinase receptor	Ki	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
ALK tyrosine kinase receptor	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Hepatocyte 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...	-
Hepatocyte growth factor receptor	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Hepatocyte growth factor receptor	IC50	=	18.3	nM	7.74	Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as...	21812414
Hepatocyte growth factor receptor	Ki	=	19.3	nM	7.71	Binding affinity to human recombinant c-MET assessed as inhibition of autophosph...	21812414
STE20-like serine/threonine-protein kinase	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fer	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
ALK tyrosine kinase receptor	IC50	=	36.0	nM	7.44	Inhibitory Activity Against Anaplastic Lymphoma Kinase (ALK): A proliferation in...	-
Serine/threonine-protein kinase PLK4	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like serine/threonine-protein kinase	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fer	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5303304	HEK-293T	8
-	10.6019/CHEMBL5303304	U2OS	7
-	10.6019/CHEMBL5303304	Fibroblast	7
35665691	10.1016/j.ejmech.2022.114488	ALK tyrosine kinase receptor	4
21812414	10.1021/jm2007613	Hepatocyte growth factor receptor	2
21812414	10.1021/jm2007613	Liver microsomes	1
30981578	10.1016/j.bmcl.2019.04.011	Tyrosine-protein kinase JAK2	1
30981578	10.1016/j.bmcl.2019.04.011	HEL	1

Data from ChEMBL 36 via Core Engine