Compound Detail

CHEMBL381207

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Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL381207
Phase	Preclinical
Structure Type	MOL
InChI Key	GXKSGTIXGWDSGJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

461.4

MW (Da)

6.05

ALogP

HBA

HBD

92.9

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H15F4N5OS
MW	461.44
Aromatic Rings	4
Heavy Atoms	32
NP-Likeness	-2.00

Activity Summary

IC50 15 meas. best 7.77

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Angiopoietin-1 receptor CHEMBL4128	IC50	7.77	7.77	17.0	2
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.57	7.57	27.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.35	7.29	45.0	3
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	7.24	7.24	57.0	1
Platelet-derived growth factor receptor CHEMBL2095189	IC50	7.22	7.22	60.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	7.06	7.06	87.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	6.77	6.77	170.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	6.74	6.74	182.0	3
Fibroblast growth factor receptor CHEMBL2095217	IC50	5.82	5.82	1500.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	5.35	5.35	4500.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	4800.0	ng.hr.mL-1	Mus musculus
CL	8.7	mL.min-1.kg-1	Mus musculus
F	33.0	%	Mus musculus
T1/2	2.1	hr	Mus musculus
Vd	1.55	L.kg-1	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Angiopoietin-1 receptor	IC50	=	17.0	nM	7.77	Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/we...	16162008
Angiopoietin-1 receptor	IC50	=	16.98	nM	7.77	Inhibition of Tie2	17293140
Receptor-type tyrosine-protein kinase FLT3	IC50	=	27.0	nM	7.57	Inhibitory concentration against FLT3 with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for ...	16162008
Vascular endothelial growth factor receptor 2	IC50	=	45.0	nM	7.35	Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with...	16162008
Vascular endothelial growth factor receptor 2	IC50	=	45.71	nM	7.34	Inhibition of KDR	17293140
Macrophage colony-stimulating factor 1 receptor	IC50	=	57.0	nM	7.24	Inhibitory activity against CSF1R	16162008
Platelet-derived growth factor receptor	IC50	=	60.0	nM	7.22	Cellular inhibition of VEGF induced human PDGFR phosphorylation in 3T3 murine fi...	16162008
Vascular endothelial growth factor receptor 2	IC50	=	66.0	nM	7.18	Cellular inhibition of VEGF induced human KDR phosphorylation in 3T3 murine fibr...	16162008
Vascular endothelial growth factor receptor 3	IC50	=	87.0	nM	7.06	Inhibitory concentration against Vascular endothelial growth factor receptor 3 w...	16162008
Vascular endothelial growth factor receptor 1	IC50	=	170.0	nM	6.77	Inhibitory concentration against Vascular endothelial growth factor receptor 1 w...	16162008
Mast/stem cell growth factor receptor Kit	IC50	=	182.0	nM	6.74	Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for ...	16162008
Mast/stem cell growth factor receptor Kit	IC50	=	182.0	nM	6.74	Inhibition of c-Kit by HTRF method	19892442
Mast/stem cell growth factor receptor Kit	IC50	=	181.97	nM	6.74	Inhibition of cKIT	17293140
Fibroblast growth factor receptor	IC50	=	1500.0	nM	5.82	Inhibitory concentration against FGFR	16162008
Tyrosine-protein kinase Lck	IC50	=	4500.0	nM	5.35	Inhibitory concentration against LCK	16162008

Literature References

PubMed	DOI	Target Context	# Activities
16162008	10.1021/jm050458h	ADMET	5
16162008	10.1021/jm050458h	Vascular endothelial growth factor receptor 2	2
16162008	10.1021/jm050458h	Mus musculus	1
17293140	10.1016/j.jmgm.2006.12.001	Angiopoietin-1 receptor	1
17293140	10.1016/j.jmgm.2006.12.001	Mast/stem cell growth factor receptor Kit	1
17293140	10.1016/j.jmgm.2006.12.001	Vascular endothelial growth factor receptor 2	1
19892442	10.1016/j.ejmech.2009.09.013	Mast/stem cell growth factor receptor Kit	1
16162008	10.1021/jm050458h	Macrophage colony-stimulating factor 1 receptor	1
16162008	10.1021/jm050458h	Vascular endothelial growth factor receptor 3	1
16162008	10.1021/jm050458h	Receptor-type tyrosine-protein kinase FLT3	1
16162008	10.1021/jm050458h	Vascular endothelial growth factor receptor 1	1
16162008	10.1021/jm050458h	Angiopoietin-1 receptor	1
16162008	10.1021/jm050458h	Mast/stem cell growth factor receptor Kit	1
16162008	10.1021/jm050458h	Hepatocyte growth factor receptor	1
16162008	10.1021/jm050458h	Tyrosine-protein kinase Lck	1
16162008	10.1021/jm050458h	Epidermal growth factor receptor	1
16162008	10.1021/jm050458h	Fibroblast growth factor receptor	1
16162008	10.1021/jm050458h	Platelet-derived growth factor receptor	1

Data from ChEMBL 36 via Core Engine