Compound Detail

CHEMBL1978166

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Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCCCCCCCCN)cnc(N)c34)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1978166
Phase	Preclinical
Structure Type	MOL
InChI Key	VSVWQTDDGQSGHP-UHFFFAOYSA-N

Targets

134

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

525.7

MW (Da)

7.54

ALogP

HBA

HBD

106.1

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C31H35N5OS
MW	525.72
Aromatic Rings	4
Heavy Atoms	38
NP-Likeness	-0.86

Activity Summary

Ki 134 meas. best 8.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	8.4	8.4	4.0	2
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	8.1	8.1	7.9	2
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	7.7	7.7	19.9	2
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	7.5	7.5	31.6	2
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	7.4	7.4	39.8	2
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.3	7.3	50.1	2
Aurora kinase B CHEMBL2185	Ki	7.3	7.3	50.1	2
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	7.2	7.2	63.1	2
Cyclin-dependent kinase 8 CHEMBL5719	Ki	7.0	7.0	100.0	2
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	6.9	6.9	125.9	2
Tyrosine-protein kinase BTK CHEMBL5251	Ki	6.9	6.9	125.9	2
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	6.8	6.8	158.5	2
Aurora kinase A CHEMBL4722	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	6.7	6.7	199.5	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	6.7	6.7	199.5	2
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.7	6.7	199.5	2
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.7	6.7	199.5	2
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	6.6	6.6	251.2	2
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.5	6.5	316.2	2
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.5	6.5	316.2	2
Activated CDC42 kinase 1 CHEMBL4599	Ki	6.5	6.5	316.2	2
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.5	6.5	316.2	2
NT-3 growth factor receptor CHEMBL5608	Ki	6.5	6.5	316.2	2
Hepatocyte growth factor receptor CHEMBL3717	Ki	6.5	6.5	316.2	2
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	6.4	6.4	398.1	2
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	6.4	6.4	398.1	2
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	Ki	6.4	6.4	398.1	2
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.4	6.4	398.1	2
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.3	6.3	501.2	2
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	6.3	6.3	501.2	2
Cyclin-dependent kinase 7 CHEMBL3055	Ki	6.3	6.3	501.2	2
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Ki	6.3	6.3	501.2	2
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	6.3	6.3	501.2	2
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	6.2	6.2	631.0	2
ALK tyrosine kinase receptor CHEMBL4247	Ki	6.2	6.2	631.0	2
Calcium/calmodulin-dependent protein kinase type 1D CHEMBL5073	Ki	6.2	6.2	631.0	2
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.2	6.2	631.0	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	6.2	6.2	631.0	2
Casein kinase I isoform alpha CHEMBL2793	Ki	6.2	6.2	631.0	2
Focal adhesion kinase 1 CHEMBL2695	Ki	6.2	6.2	631.0	2
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.2	6.2	631.0	2
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	6.2	6.2	631.0	2
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	6.2	6.2	631.0	2
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.1	6.1	794.3	2
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.1	6.1	794.3	2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.1	6.1	794.3	2
Macrophage-stimulating protein receptor CHEMBL2689	Ki	6.1	6.1	794.3	2
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	6.0	6.0	1000.0	2
Mitogen-activated protein kinase 14 CHEMBL260	Ki	6.0	6.0	1000.0	2
Cyclin-dependent kinase 9 CHEMBL3116	Ki	6.0	6.0	1000.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor beta	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor beta	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor alpha	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor alpha	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase BTK	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase BTK	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine