Compound Detail

CHEMBL1965170

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1965170
Phase	Preclinical
Structure Type	MOL
InChI Key	BRTHUECZMVKNMQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

530.6

MW (Da)

4.41

ALogP

HBA

HBD

147.6

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H26N6O4S
MW	530.61
Aromatic Rings	5
Heavy Atoms	38
NP-Likeness	-1.02

Activity Summary

Ki 34 meas. best 9.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	9.3	9.3	0.5	1
Aurora kinase B CHEMBL2185	Ki	9.0	9.0	1.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	9.0	9.0	1.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	8.9	8.9	1.3	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	8.8	8.8	1.6	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	8.8	8.8	1.6	1
Aurora kinase A CHEMBL4722	Ki	8.7	8.7	2.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	8.7	8.7	2.0	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	8.4	8.4	4.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	8.4	8.4	4.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	8.2	8.2	6.3	1
NT-3 growth factor receptor CHEMBL5608	Ki	8.1	8.1	7.9	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	8.0	8.0	10.0	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	8.0	8.0	10.0	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	7.9	7.9	12.6	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	7.2	7.2	63.1	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	7.1	7.1	79.4	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	7.0	7.0	100.0	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	6.6	6.6	251.2	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.4	6.4	398.1	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.1	6.1	794.3	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.1	6.1	794.3	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	6.0	6.0	1000.0	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	6.0	6.0	1000.0	1
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.0	6.0	1000.0	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	5.6	5.6	2511.9	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.6	5.6	2511.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Platelet-derived growth factor receptor beta	Ki	=	0.5012	nM	9.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	1.0	nM	9.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	1.0	nM	9.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	1.585	nM	8.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor alpha	Ki	=	1.585	nM	8.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	1.995	nM	8.7	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...	-
Hepatocyte growth factor receptor	Ki	=	3.981	nM	8.4	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...	-
NT-3 growth factor receptor	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
BDNF/NT-3 growth factors receptor	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Activated CDC42 kinase 1	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leukocyte tyrosine kinase receptor	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
High affinity nerve growth factor receptor	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase BTK	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage-stimulating protein receptor	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine