Compound Detail

CHEMBL1969102

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Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cn[nH]c5)cnc(N)c34)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1969102
Phase	Preclinical
Structure Type	MOL
InChI Key	UGEJLCNSVIVALC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

440.5

MW (Da)

5.89

ALogP

HBA

HBD

108.7

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H20N6OS
MW	440.53
Aromatic Rings	5
Heavy Atoms	32
NP-Likeness	-1.51

Activity Summary

Ki 43 meas. best 9.6

IC50 15 meas. best 8.74

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	9.6	9.6	0.3	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	9.5	9.5	0.3	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	8.9	8.9	1.3	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	8.8	8.8	1.6	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	8.74	8.74	1.8	2
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	8.72	8.72	1.9	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.7	8.4033	2.0	3
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	8.6	8.6	2.5	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	8.6	8.6	2.5	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	8.56	8.56	2.7	2
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	8.5	8.5	3.2	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	8.5	8.5	3.2	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	8.4	8.4	4.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	8.37	8.37	4.3	2
Aurora kinase B CHEMBL2185	IC50	8.1	8.085	8.0	2
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	7.9	7.9	12.6	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	7.9	7.9	12.6	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	7.7	7.7	19.9	1
Aurora kinase A CHEMBL4722	Ki	7.6	7.6	25.1	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	7.6	7.6	25.1	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	7.6	7.6	25.1	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	7.5	7.5	31.6	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	7.4	7.4	39.8	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	7.3	7.3	50.1	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.3	7.3	50.1	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	7.2	7.2	63.1	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	7.1	7.1	79.4	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	7.1	7.1	79.4	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.9	6.9	125.9	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.8	6.8	158.5	1
Insulin receptor CHEMBL1981	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	6.7	6.7	199.5	1
Cytochrome P450 3A4 CHEMBL340	IC50	6.52	6.32	300.0	2
Aurora kinase A CHEMBL4722	IC50	6.45	6.45	357.2	1
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	6.4	6.4	398.1	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.4	6.4	398.1	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	6.3	6.3	501.2	1
Epidermal growth factor receptor CHEMBL203	Ki	6.3	6.3	501.2	1
LIM domain kinase 1 CHEMBL3836	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	6.1	6.1	794.3	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	6.1	6.1	794.3	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	6.1	6.1	794.3	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.0	6.0	1000.0	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.8	5.8	1584.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.6	5.6	2511.9	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 1	Ki	=	0.2512	nM	9.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fyn	Ki	=	0.3162	nM	9.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	Ki	=	1.259	nM	8.9	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...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	1.81	nM	8.74	Homogenous Time-Resolved Fluorescence Assay (HTRF): To determine the activity of...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	1.81	nM	8.74	Homogenous Time-Resolved Fluorescence Assay (HTRF): To determine the activity of...	-
Vascular endothelial growth factor receptor 1	IC50	=	1.9	nM	8.72	Homogenous Time-Resolved Fluorescence Assay (HTRF): To determine the activity of...	-
Vascular endothelial growth factor receptor 2	IC50	=	2.0	nM	8.7	Inhibition of KDR using 1 mM ATP by HTRF assay	22465635
Vascular endothelial growth factor receptor 2	IC50	=	2.18	nM	8.66	Homogenous Time-Resolved Fluorescence Assay (HTRF): To determine the activity of...	-
Vascular endothelial growth factor receptor 3	Ki	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	IC50	=	2.74	nM	8.56	Homogenous Time-Resolved Fluorescence Assay (HTRF): To determine the activity of...	-
Macrophage colony-stimulating factor 1 receptor	IC50	=	2.74	nM	8.56	Homogenous Time-Resolved Fluorescence Assay (HTRF): To determine the activity of...	-
Vascular endothelial growth factor receptor 2	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	IC50	=	4.28	nM	8.37	Homogenous Time-Resolved Fluorescence Assay (HTRF): To determine the activity of...	-
Mast/stem cell growth factor receptor Kit	IC50	=	4.28	nM	8.37	Homogenous Time-Resolved Fluorescence Assay (HTRF): To determine the activity of...	-
Aurora kinase B	IC50	=	8.0	nM	8.1	Inhibition of Aurora B using 1 mM ATP by HTRF assay	22465635
Aurora kinase B	IC50	=	8.44	nM	8.07	Enzyme Inhibtion Assay: To determine Aurora B activity of representative compoun...	-

Literature References

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

Data from ChEMBL 36 via Core Engine