Compound Detail

CHEMBL183844

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Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL183844
Phase	Preclinical
Structure Type	MOL
InChI Key	BOBGABAXWFYHQX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

371.4

MW (Da)

4.86

ALogP

HBA

HBD

70.2

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H21N3O2
MW	371.44
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-1.10

Activity Summary

Ki 10 meas. best 8.3

IC50 2 meas. best 7.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	8.3	8.3	5.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	8.1	8.1	7.9	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	7.9	7.9	12.6	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.72	7.72	19.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	7.3	7.3	50.1	1
NIH3T3 CHEMBL614822	IC50	7.17	7.17	68.0	1
Aurora kinase B CHEMBL2185	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	6.8	6.8	158.5	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	6.6	6.6	251.2	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	6.0	6.0	1000.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	5.9	5.9	1258.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	IC50	=	19.0	nM	7.72	Inhibition of Vascular endothelial growth factor receptor 2 (KDR)	15357981
Vascular endothelial growth factor receptor 3	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NIH3T3	IC50	=	68.0	nM	7.17	inhibitory activity of the Compound against NIH3T3 Cell lines	15357981
Aurora kinase B	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ephrin type-A receptor 2	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
15357981	10.1016/j.bmcl.2004.06.041	Vascular endothelial growth factor receptor 2	1
15357981	10.1016/j.bmcl.2004.06.041	NIH3T3	1

Data from ChEMBL 36 via Core Engine