Compound Detail

CHEMBL1971947

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Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#Cc5cccnc5)cnc(N)c34)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1971947
Phase	Preclinical
Structure Type	MOL
InChI Key	QJIVDCJIPGAKQZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

475.6

MW (Da)

6.29

ALogP

HBA

HBD

92.9

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C28H21N5OS
MW	475.58
Aromatic Rings	5
Heavy Atoms	35
NP-Likeness	-1.48

Activity Summary

Ki 28 meas. best 8.9

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	8.9	8.9	1.3	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	8.3	8.3	5.0	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	8.2	8.2	6.3	1
Aurora kinase B CHEMBL2185	Ki	8.1	8.1	7.9	1
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	8.0	10.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	7.8	7.8	15.8	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	7.8	7.8	15.8	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	7.6	7.6	25.1	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	7.5	7.5	31.6	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.5	7.5	31.6	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	7.4	7.4	39.8	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	7.3	7.3	50.1	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	7.2	7.2	63.1	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	7.0	7.0	100.0	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.9	6.9	125.9	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.9	6.9	125.9	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	6.8	6.8	158.5	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.8	6.8	158.5	1
Aurora kinase A CHEMBL4722	Ki	6.7	6.7	199.5	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.3	6.3	501.2	1
LIM domain kinase 1 CHEMBL3836	Ki	6.1	6.1	794.3	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	5.6	5.6	2511.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 1	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
BDNF/NT-3 growth factors receptor	Ki	=	5.012	nM	8.3	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...	-
Vascular endothelial growth factor receptor 2	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
High affinity nerve growth factor receptor	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ephrin type-A receptor 2	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase Src	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine