Compound Detail

CHEMBL2004290

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COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2004290
Phase	Preclinical
Structure Type	MOL
InChI Key	ADLPKFFMGIJZIM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

528.6

MW (Da)

5.83

ALogP

HBA

HBD

127.3

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C28H28N6O3S
MW	528.64
Aromatic Rings	5
Heavy Atoms	38
NP-Likeness	-1.01

Activity Summary

Ki 54 meas. best 8.9

IC50 10 meas. best 8.71

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	8.9	8.9	1.3	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	8.71	8.71	1.9	2
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	8.6	8.6	2.5	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	8.5	8.5	3.2	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	8.5	8.5	3.2	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	8.5	8.5	3.2	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	8.4	8.4	4.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	8.37	8.37	4.3	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.3	8.3	5.0	1
Aurora kinase A CHEMBL4722	Ki	8.2	8.2	6.3	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	8.2	8.2	6.3	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	8.2	8.2	6.3	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	8.2	8.2	6.3	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	8.2	8.2	6.3	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	8.1	8.1	7.9	2
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	8.0	8.0	10.0	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	8.0	8.0	10.0	1
Aurora kinase B CHEMBL2185	IC50	7.83	7.83	14.8	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	7.8	7.8	15.8	1
NT-3 growth factor receptor CHEMBL5608	Ki	7.8	7.8	15.8	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	7.5	7.5	31.6	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	7.4	7.4	39.8	1
Insulin receptor CHEMBL1981	Ki	7.3	7.3	50.1	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	7.28	7.28	53.0	2
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	7.2	7.2	63.1	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	7.2	7.2	63.1	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	7.2	7.2	63.1	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	7.2	7.2	63.1	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	7.1	7.1	79.4	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	7.0	7.0	100.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.0	7.0	100.0	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	7.0	7.0	100.0	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.9	6.9	125.9	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	6.9	6.9	125.9	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	6.8	6.8	158.5	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.8	6.8	158.5	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	6.7	6.7	199.5	1
Activin receptor type-1 CHEMBL5903	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.6	6.6	251.2	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	6.5	6.5	316.2	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	6.5	6.5	316.2	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.4	6.4	398.1	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	6.3	6.3	501.2	1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	Ki	6.2	6.2	631.0	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	6.2	6.2	631.0	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	5.9	5.9	1258.9	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	5.9	5.9	1258.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Platelet-derived growth factor receptor beta	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	1.93	nM	8.71	Homogenous Time-Resolved Fluorescence Assay (HTRF): To determine the activity of...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	1.93	nM	8.71	Homogenous Time-Resolved Fluorescence Assay (HTRF): To determine the activity of...	-
Platelet-derived growth factor receptor alpha	Ki	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	Ki	=	3.162	nM	8.5	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...	-
Tyrosine-protein kinase Lck	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	IC50	=	4.29	nM	8.37	Homogenous Time-Resolved Fluorescence Assay (HTRF): To determine the activity of...	-
Vascular endothelial growth factor receptor 2	IC50	=	5.01	nM	8.3	Homogenous Time-Resolved Fluorescence Assay (HTRF): To determine the activity of...	-
Aurora kinase A	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
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	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	IC50	=	7.87	nM	8.1	Homogenous Time-Resolved Fluorescence Assay (HTRF): To determine the activity of...	-
Macrophage colony-stimulating factor 1 receptor	IC50	=	7.87	nM	8.1	Homogenous Time-Resolved Fluorescence Assay (HTRF): To determine the activity of...	-
Tyrosine-protein kinase Lyn	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	IC50	=	14.84	nM	7.83	Enzyme Inhibtion Assay: To determine Aurora B activity of representative compoun...	-

Data from ChEMBL 36 via Core Engine