Compound Detail

CHEMBL1982466

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Cc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C)c5)cnc(N)c34)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1982466
Phase	Preclinical
Structure Type	MOL
InChI Key	XKZINYYXWJEYEL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

454.6

MW (Da)

5.90

ALogP

HBA

HBD

97.9

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H22N6OS
MW	454.56
Aromatic Rings	5
Heavy Atoms	33
NP-Likeness	-1.46

Activity Summary

Ki 40 meas. best 9.2

IC50 2 meas. best 8.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	9.2	9.2	0.6	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	8.7	8.7	2.0	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	8.7	8.7	2.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	8.6	8.6	2.5	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	8.5	8.5	3.2	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	8.4	8.4	4.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	8.4	8.4	4.0	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	8.4	8.4	4.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	8.3	8.3	5.0	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	8.3	8.3	5.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.22	8.22	6.0	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	8.2	8.2	6.3	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	8.1	8.1	7.9	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	8.1	8.1	7.9	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	8.0	8.0	10.0	1
Aurora kinase A CHEMBL4722	Ki	8.0	8.0	10.0	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	7.9	7.9	12.6	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	7.8	7.8	15.8	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.7	7.7	19.9	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	7.6	7.6	25.1	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	7.6	7.6	25.1	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	7.6	7.6	25.1	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	7.5	7.5	31.6	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	7.4	7.4	39.8	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.3	7.3	50.1	1
Aurora kinase B CHEMBL2185	IC50	7.3	7.3	50.0	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	7.3	7.3	50.1	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	7.1	7.1	79.4	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	7.1	7.1	79.4	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	7.0	7.0	100.0	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.5	6.5	316.2	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.4	6.4	398.1	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	6.3	6.3	501.2	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	6.3	6.3	501.2	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.1	6.1	794.3	1
Insulin receptor CHEMBL1981	Ki	6.0	6.0	1000.0	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.9	5.9	1258.9	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	5.7	5.7	1995.3	1
SRSF protein kinase 1 CHEMBL4375	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.5	5.5	3162.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 1	Ki	=	0.631	nM	9.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	2.512	nM	8.6	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...	-
Vascular endothelial growth factor receptor 2	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase ROS	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fyn	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	IC50	=	6.0	nM	8.22	Inhibition of KDR using 1 mM ATP by HTRF assay	22465635
Tyrosine-protein kinase receptor UFO	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
High affinity nerve growth factor receptor	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like serine/threonine-protein kinase	Ki	=	15.85	nM	7.8	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...	-
Serine/threonine-protein kinase PLK4	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
22465635	10.1016/j.bmcl.2012.03.035	Aurora kinase B	2
22465635	10.1016/j.bmcl.2012.03.035	Vascular endothelial growth factor receptor 2	1
22465635	10.1016/j.bmcl.2012.03.035	Mus musculus	1

Data from ChEMBL 36 via Core Engine