Compound Detail

CHEMBL371206

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Cc1cc(C)cc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL371206
Phase	Preclinical
Structure Type	MOL
InChI Key	NWAUBAGBGOPJLF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

403.5

MW (Da)

5.51

ALogP

HBA

HBD

92.9

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H21N5OS
MW	403.51
Aromatic Rings	4
Heavy Atoms	29
NP-Likeness	-1.47

Activity Summary

Ki 66 meas. best 8.4

IC50 7 meas. best 7.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	8.4	8.4	4.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	8.4	8.4	4.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	8.2	8.2	6.3	1
Aurora kinase B CHEMBL2185	Ki	8.2	8.2	6.3	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	8.0	8.0	10.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.92	7.92	12.0	2
NT-3 growth factor receptor CHEMBL5608	Ki	7.9	7.9	12.6	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	7.9	7.9	12.6	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.8	7.8	15.8	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	7.72	7.72	19.0	3
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	7.7	7.7	19.9	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	7.7	7.7	19.9	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	7.6	7.6	25.1	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	7.6	7.6	25.1	1
Aurora kinase A CHEMBL4722	Ki	7.6	7.6	25.1	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	7.3	7.3	50.1	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	7.2	7.2	63.1	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	7.1	7.1	79.4	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	7.1	7.1	79.4	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.1	7.1	79.4	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.8	6.8	158.5	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.8	6.8	158.5	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.8	6.8	158.5	1
Angiopoietin-1 receptor CHEMBL4128	IC50	6.77	6.77	169.8	2
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.7	6.7	199.5	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	6.7	6.7	199.5	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.5	6.5	316.2	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.4	6.4	398.1	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	6.4	6.4	398.1	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.3	6.3	501.2	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	6.3	6.3	501.2	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.3	6.3	501.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	6.2	6.2	631.0	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	6.1	6.1	794.3	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	6.1	6.1	794.3	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.0	6.0	1000.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	6.0	6.0	1000.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.0	6.0	1000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Casein kinase I isoform gamma-1	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	6.31	nM	8.2	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...	-
Vascular endothelial growth factor receptor 2	IC50	=	12.0	nM	7.92	Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with...	16162008
Vascular endothelial growth factor receptor 2	IC50	=	12.02	nM	7.92	Inhibition of KDR	17293140
Vascular endothelial growth factor receptor 1	Ki	=	12.59	nM	7.9	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...	-
Receptor-type tyrosine-protein kinase FLT3	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	IC50	=	19.0	nM	7.72	Inhibition of c-Kit by HTRF method	19892442
Mast/stem cell growth factor receptor Kit	IC50	=	19.0	nM	7.72	Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for ...	16162008
Mast/stem cell growth factor receptor Kit	IC50	=	19.05	nM	7.72	Inhibition of cKIT	17293140
Tyrosine-protein kinase receptor UFO	Ki	=	19.95	nM	7.7	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...	-
Aurora kinase A	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
16162008	10.1021/jm050458h	Vascular endothelial growth factor receptor 2	1
16162008	10.1021/jm050458h	Mast/stem cell growth factor receptor Kit	1
16162008	10.1021/jm050458h	Angiopoietin-1 receptor	1
19892442	10.1016/j.ejmech.2009.09.013	Mast/stem cell growth factor receptor Kit	1
17293140	10.1016/j.jmgm.2006.12.001	Vascular endothelial growth factor receptor 2	1
17293140	10.1016/j.jmgm.2006.12.001	Mast/stem cell growth factor receptor Kit	1
17293140	10.1016/j.jmgm.2006.12.001	Angiopoietin-1 receptor	1

Data from ChEMBL 36 via Core Engine