Compound Detail

CHEMBL430090

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COc1ccc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)noc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL430090
Phase	Preclinical
Structure Type	MOL
InChI Key	PATGADWTCHRVOQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.4

MW (Da)

5.75

ALogP

HBA

HBD

102.4

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.96	7.735	11.0	2
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	7.8	7.8	16.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.72	7.72	19.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	7.52	7.52	30.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	7.25	7.25	56.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	6.89	6.89	130.0	1
Angiopoietin-1 receptor CHEMBL4128	IC50	6.57	6.57	270.0	1
Unchecked CHEMBL612545	IC50	5.52	5.52	3000.0	1

Parameter	Value	Units	Species
AUC	13537.44	ng.hr.mL-1	Mus musculus
AUC	5839.68	ng.hr.mL-1	Mus musculus
CL	28.33	mL.min-1.kg-1	Mus musculus
F	100.0	%	Mus musculus
T1/2	0.9	hr	Mus musculus
Vd	2.2	L.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	IC50	=	11.0	nM	7.96	Inhibition of KDR by HTRF assay	18260617
Vascular endothelial growth factor receptor 1	IC50	=	16.0	nM	7.8	Inhibition of FLT1 by HTRF assay	18260617
Receptor-type tyrosine-protein kinase FLT3	IC50	=	19.0	nM	7.72	Inhibition of FLT3 by HTRF assay	18260617
Macrophage colony-stimulating factor 1 receptor	IC50	=	30.0	nM	7.52	Inhibition of CSF1R by HTRF assay	18260617
Vascular endothelial growth factor receptor 2	IC50	=	31.0	nM	7.51	Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA	18260617
Mast/stem cell growth factor receptor Kit	IC50	=	56.0	nM	7.25	Inhibition of KIT by HTRF assay	18260617
Platelet-derived growth factor receptor beta	IC50	=	130.0	nM	6.89	Inhibition of PDGFRbeta by HTRF assay	18260617
Angiopoietin-1 receptor	IC50	=	270.0	nM	6.57	Inhibition of TIE2 by HTRF assay	18260617
Unchecked	IC50	=	3000.0	nM	5.52	Inhibition of FGFR by HTRF assay	18260617

PubMed	DOI	Target Context	# Activities
18260617	10.1021/jm701096v	Mus musculus	7
18260617	10.1021/jm701096v	Vascular endothelial growth factor receptor 2	2
18260617	10.1021/jm701096v	Mast/stem cell growth factor receptor Kit	1
18260617	10.1021/jm701096v	Receptor-type tyrosine-protein kinase FLT3	1
18260617	10.1021/jm701096v	Voltage-gated inwardly rectifying potassium channel KCNH2	1
18260617	10.1021/jm701096v	Vascular endothelial growth factor receptor 1	1
18260617	10.1021/jm701096v	Macrophage colony-stimulating factor 1 receptor	1
18260617	10.1021/jm701096v	Platelet-derived growth factor receptor beta	1
18260617	10.1021/jm701096v	Angiopoietin-1 receptor	1
18260617	10.1021/jm701096v	Unchecked	1
18260617	10.1021/jm701096v	Tyrosine-protein kinase HCK	1
18260617	10.1021/jm701096v	Proto-oncogene tyrosine-protein kinase Src	1
18260617	10.1021/jm701096v	Tyrosine-protein kinase Lyn	1
18260617	10.1021/jm701096v	HT-1080	1

Data from ChEMBL 36 via Core Engine