Compound Detail

CHEMBL508928

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Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)cnn4c3N)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL508928
Phase	Preclinical
Structure Type	MOL
InChI Key	ZGDSBEUMPIMXBM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

438.5

MW (Da)

4.33

ALogP

HBA

HBD

115.2

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H22N8O
MW	438.50
Aromatic Rings	5
Heavy Atoms	33
NP-Likeness	-1.92

Activity Summary

Ki 57 meas. best 9.0

IC50 2 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	9.0	8.7	1.0	2
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	9.0	9.0	1.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	8.9	8.9	1.3	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	8.3	8.3	5.0	1
NT-3 growth factor receptor CHEMBL5608	Ki	8.3	8.3	5.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	8.3	8.3	5.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	8.2	8.2	6.3	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	8.0	8.0	10.0	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	7.8	7.8	15.8	1
Aurora kinase B CHEMBL2185	Ki	7.8	7.8	15.8	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	7.8	7.8	15.8	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	7.7	7.7	19.9	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	7.6	7.6	25.1	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	7.6	7.6	25.1	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	7.5	7.5	31.6	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	7.5	7.5	31.6	1
Tyrosine-protein kinase Srms CHEMBL5703	Ki	7.1	7.1	79.4	1
Aurora kinase A CHEMBL4722	Ki	7.1	7.1	79.4	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	7.1	7.1	79.4	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	6.8	6.8	158.5	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.8	6.8	158.5	1
LIM domain kinase 1 CHEMBL3836	Ki	6.8	6.8	158.5	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.7	6.7	199.5	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.6	6.6	251.2	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.6	6.6	251.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	6.3	6.3	501.2	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	6.3	6.3	501.2	1
Protein-tyrosine kinase 6 CHEMBL4601	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Ki	6.2	6.2	631.0	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.2	6.2	631.0	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.2	6.2	631.0	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	6.0	6.0	1000.0	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.0	6.0	1000.0	1
Epidermal growth factor receptor CHEMBL203	Ki	6.0	6.0	1000.0	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	5.9	5.9	1258.9	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.9	5.9	1258.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.9	5.9	1258.9	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.8	5.8	1584.9	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.8	5.8	1584.9	1
Megakaryocyte-associated tyrosine-protein kinase CHEMBL4175	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.8	5.8	1584.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.7	5.7	1995.3	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	1800.0	ng.hr.mL-1	Mus musculus
AUC	810.0	ng.hr.mL-1	Mus musculus
CL	3.7	mL.min-1.kg-1	Mus musculus
Cmax	360.0	nM	Mus musculus
F	14.0	%	Mus musculus
T1/2	0.25	hr	Mus musculus
Vd	1.4	L.kg-1	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	IC50	=	1.0	nM	9.0	Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells by ELISA	18557606
Vascular endothelial growth factor receptor 1	Ki	=	1.0	nM	9.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	IC50	=	4.0	nM	8.4	Inhibition of KDR by HTRF assay	18557606
NT-3 growth factor receptor	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fyn	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ITK/TSK	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase Src	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase BTK	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ephrin type-A receptor 2	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Srms	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
18557606	10.1021/jm701397k	Mus musculus	8
18557606	10.1021/jm701397k	Vascular endothelial growth factor receptor 2	2

Data from ChEMBL 36 via Core Engine