Compound Detail

CHEMBL1972220

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Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4ccc(OC(F)F)cc4)cc3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1972220
Phase	Preclinical
Structure Type	MOL
InChI Key	VCFDMLBPASGZTP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

536.6

MW (Da)

5.65

ALogP

HBA

HBD

127.3

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H22F2N6O3S
MW	536.56
Aromatic Rings	5
Heavy Atoms	38
NP-Likeness	-1.53

Activity Summary

Ki 44 meas. best 9.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	9.2	9.2	0.6	1
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	9.1	9.1	0.8	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	8.9	8.9	1.3	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	8.9	8.9	1.3	1
Aurora kinase A CHEMBL4722	Ki	8.8	8.8	1.6	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	8.8	8.8	1.6	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	8.6	8.6	2.5	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	8.6	8.6	2.5	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	8.4	8.4	4.0	1
NT-3 growth factor receptor CHEMBL5608	Ki	8.3	8.3	5.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	8.0	8.0	10.0	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	8.0	8.0	10.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.9	7.9	12.6	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	7.8	7.8	15.8	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	7.8	7.8	15.8	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	7.7	7.7	19.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.7	7.7	19.9	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	7.7	7.7	19.9	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	7.6	7.6	25.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.6	7.6	25.1	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	7.5	7.5	31.6	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	7.3	7.3	50.1	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	7.2	7.2	63.1	1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	Ki	7.2	7.2	63.1	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	7.2	7.2	63.1	1
Focal adhesion kinase 1 CHEMBL2695	Ki	7.2	7.2	63.1	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	7.1	7.1	79.4	1
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Ki	7.0	7.0	100.0	1
Activin receptor type-1 CHEMBL5903	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	6.9	6.9	125.9	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase 14 CHEMBL260	Ki	6.7	6.7	199.5	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.7	6.7	199.5	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	6.5	6.5	316.2	1
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	6.3	6.3	501.2	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.1	6.1	794.3	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	6.0	6.0	1000.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	5.9	5.9	1258.9	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.9	5.9	1258.9	1
Calcium/calmodulin-dependent protein kinase type 1D CHEMBL5073	Ki	5.9	5.9	1258.9	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	5.4	5.4	3981.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	0.631	nM	9.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor beta	Ki	=	0.7943	nM	9.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	1.585	nM	8.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	1.585	nM	8.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor alpha	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	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
BDNF/NT-3 growth factors receptor	Ki	=	3.981	nM	8.4	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...	-
Macrophage colony-stimulating factor 1 receptor	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...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
High affinity nerve growth factor receptor	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Activated CDC42 kinase 1	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...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	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 4	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine