Compound Detail

CHEMBL1989708

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Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)O)c5)cnc(N)c34)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1989708
Phase	Preclinical
Structure Type	MOL
InChI Key	VKBFHTIUXUCYRQ-UHFFFAOYSA-N

Targets

120

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

498.6

MW (Da)

5.74

ALogP

HBA

HBD

118.1

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H26N6O2S
MW	498.61
Aromatic Rings	5
Heavy Atoms	36
NP-Likeness	-1.44

Activity Summary

Ki 120 meas. best 9.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	9.4	9.15	0.4	2
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	9.0	9.0	1.0	1
NT-3 growth factor receptor CHEMBL5608	Ki	9.0	8.85	1.0	2
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	8.9	8.9	1.3	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	8.8	8.8	1.6	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	8.6	8.45	2.5	2
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	8.5	8.5	3.2	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	8.4	8.3	4.0	2
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	8.4	8.4	4.0	1
Aurora kinase A CHEMBL4722	Ki	8.4	8.3	4.0	2
Tyrosine-protein kinase Lck CHEMBL258	Ki	8.4	8.4	4.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	8.4	7.95	4.0	2
Tyrosine-protein kinase Blk CHEMBL2250	Ki	8.2	8.05	6.3	2
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	8.2	8.15	6.3	2
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	8.1	8.1	7.9	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	8.0	7.95	10.0	2
Tyrosine-protein kinase Fer CHEMBL3982	Ki	7.9	7.75	12.6	2
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.9	7.9	12.6	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	7.9	7.65	12.6	2
Ephrin type-A receptor 2 CHEMBL2068	Ki	7.8	7.75	15.8	2
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	7.8	7.7	15.8	2
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	7.8	7.6	15.8	2
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	7.7	7.7	19.9	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	7.7	7.6	19.9	2
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	7.6	7.55	25.1	2
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	Ki	7.6	7.6	25.1	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	7.6	7.45	25.1	2
Insulin receptor CHEMBL1981	Ki	7.6	7.35	25.1	2
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	7.6	7.5	25.1	2
Activated CDC42 kinase 1 CHEMBL4599	Ki	7.5	7.5	31.6	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	7.5	7.5	31.6	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	7.4	7.3	39.8	2
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	7.4	6.95	39.8	2
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.3	7.2	50.1	2
Cyclin-dependent kinase 8 CHEMBL5719	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	7.3	7.25	50.1	2
Tyrosine-protein kinase SYK CHEMBL2599	Ki	7.3	7.3	50.1	2
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	7.3	7.1	50.1	2
High affinity nerve growth factor receptor CHEMBL2815	Ki	7.3	7.05	50.1	2
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Ki	7.3	7.05	50.1	2
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	7.2	7.2	63.1	1
Focal adhesion kinase 1 CHEMBL2695	Ki	7.2	7.15	63.1	2
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	7.2	7.1	63.1	2
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	7.2	7.2	63.1	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	7.2	7.2	63.1	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.1	7.0	79.4	2
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	7.0	6.45	100.0	2
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.0	6.95	100.0	2
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	7.0	7.0	100.0	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.9	6.75	125.9	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 1	Ki	=	0.3981	nM	9.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	1.0	nM	9.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor beta	Ki	=	1.0	nM	9.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	1.585	nM	8.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor alpha	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ITK/TSK	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine