Compound Detail

CHEMBL1966514

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Nc1ncc(-c2ccoc2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1966514
Phase	Preclinical
Structure Type	MOL
InChI Key	CQBBMNXXVMOFCA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

444.5

MW (Da)

6.59

ALogP

HBA

HBD

93.2

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H17FN4O2S
MW	444.49
Aromatic Rings	5
Heavy Atoms	32
NP-Likeness	-1.21

Activity Summary

Ki 64 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
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	8.4	8.4	4.0	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	8.3	8.3	5.0	1
Aurora kinase B CHEMBL2185	Ki	8.3	8.3	5.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	7.8	7.8	15.8	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.8	7.8	15.8	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	7.7	7.7	19.9	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	7.7	7.7	19.9	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	7.6	7.6	25.1	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	7.5	7.5	31.6	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	7.4	7.4	39.8	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	7.3	7.3	50.1	1
Aurora kinase A CHEMBL4722	Ki	7.3	7.3	50.1	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	7.1	7.1	79.4	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	7.1	7.1	79.4	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	7.0	7.0	100.0	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	6.9	6.9	125.9	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	6.8	6.8	158.5	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.7	6.7	199.5	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.6	6.6	251.2	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.5	6.5	316.2	1
LIM domain kinase 1 CHEMBL3836	Ki	6.4	6.4	398.1	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.3	6.3	501.2	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	6.3	6.3	501.2	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.3	6.3	501.2	1
Insulin receptor CHEMBL1981	Ki	6.3	6.3	501.2	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.2	6.2	631.0	1
Focal adhesion kinase 1 CHEMBL2695	Ki	6.1	6.1	794.3	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	6.0	6.0	1000.0	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	6.0	6.0	1000.0	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.0	6.0	1000.0	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.0	6.0	1000.0	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.9	5.9	1258.9	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	5.9	5.9	1258.9	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	5.9	5.9	1258.9	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.9	5.9	1258.9	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Ki	5.9	5.9	1258.9	1
Casein kinase I isoform alpha CHEMBL2793	Ki	5.8	5.8	1584.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	5.8	5.8	1584.9	1
SRSF protein kinase 1 CHEMBL4375	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	5.7	5.7	1995.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 1	Ki	=	1.585	nM	8.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	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	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
High affinity nerve growth factor receptor	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Hepatocyte growth factor receptor	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
BDNF/NT-3 growth factors receptor	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fyn	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine