Compound Detail

CHEMBL1979516

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CCNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)csc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1979516
Phase	Preclinical
Structure Type	MOL
InChI Key	OWFXKTOLFUQPDJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

449.5

MW (Da)

5.08

ALogP

HBA

HBD

109.1

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H20FN5O2S
MW	449.51
Aromatic Rings	4
Heavy Atoms	32
NP-Likeness	-1.72

Activity Summary

Ki 41 meas. best 8.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	8.8	8.8	1.6	1
Aurora kinase A CHEMBL4722	Ki	8.7	8.7	2.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	8.5	8.5	3.2	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	8.3	8.3	5.0	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	8.1	8.1	7.9	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	8.0	8.0	10.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	8.0	8.0	10.0	1
NT-3 growth factor receptor CHEMBL5608	Ki	7.9	7.9	12.6	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	7.9	7.9	12.6	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	7.9	7.9	12.6	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	7.9	7.9	12.6	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	7.8	7.8	15.8	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	7.6	7.6	25.1	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	7.5	7.5	31.6	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	7.5	7.5	31.6	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	7.5	7.5	31.6	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	7.4	7.4	39.8	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	7.3	7.3	50.1	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	7.2	7.2	63.1	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	7.0	7.0	100.0	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.6	6.6	251.2	1
Insulin receptor CHEMBL1981	Ki	6.5	6.5	316.2	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.4	6.4	398.1	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	6.4	6.4	398.1	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Ki	6.1	6.1	794.3	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.1	6.1	794.3	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase Srms CHEMBL5703	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	5.8	5.8	1584.9	1
Megakaryocyte-associated tyrosine-protein kinase CHEMBL4175	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.7	5.7	1995.3	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.4	5.4	3981.1	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.2	5.2	6309.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 1	Ki	=	1.585	nM	8.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ITK/TSK	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	7.943	nM	8.1	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...	-
Tyrosine-protein kinase Lyn	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Hepatocyte growth factor receptor	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
ALK tyrosine kinase receptor	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fyn	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like serine/threonine-protein kinase	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 3	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase BTK	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