Compound Detail

CHEMBL272938

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Cc1cccc(NC(=O)Nc2ccc(-c3cncc4[nH]nc(N)c34)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL272938
Phase	Preclinical
Structure Type	MOL
InChI Key	FOONBYIHFUMRSX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

358.4

MW (Da)

4.16

ALogP

HBA

HBD

108.7

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H18N6O
MW	358.41
Aromatic Rings	4
Heavy Atoms	27
NP-Likeness	-1.26

Activity Summary

Ki 12 meas. best 10.3

IC50 6 meas. best 9.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	10.3	10.3	0.1	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	9.5	9.5	0.3	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	9.5	9.5	0.3	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	9.4	9.4	0.4	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	9.22	9.185	0.6	6
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	9.2	9.2	0.6	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	8.9	8.9	1.3	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	7.0	7.0	100.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	6.2	6.2	631.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 1	Ki	=	0.05012	nM	10.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	0.3162	nM	9.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	Ki	=	0.3162	nM	9.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	0.3981	nM	9.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	IC50	=	0.6001	nM	9.22	Inhibition of KDR (unknown origin) in cell-based assay	-
Vascular endothelial growth factor receptor 2	IC50	=	0.6	nM	9.22	Inhibition of KDR (unknown origin) in cell-based assay	-
Vascular endothelial growth factor receptor 2	IC50	=	0.6	nM	9.22	Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells	18023347
Macrophage colony-stimulating factor 1 receptor	Ki	=	0.631	nM	9.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	IC50	=	0.7	nM	9.15	Inhibition of KDR kinase activity (unknown origin)	-
Vascular endothelial growth factor receptor 2	IC50	=	0.7	nM	9.15	Inhibition of KDR kinase activity (unknown origin)	-
Vascular endothelial growth factor receptor 2	IC50	=	0.7	nM	9.15	Inhibition of KDR by HTRF assay	18023347
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 Lyn	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fyn	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase Src	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1007/s00044-011-9926-4	Vascular endothelial growth factor receptor 2	4
18023347	10.1016/j.bmcl.2007.10.018	Vascular endothelial growth factor receptor 2	2
18023347	10.1016/j.bmcl.2007.10.018	Mus musculus	1

Data from ChEMBL 36 via Core Engine