Compound Detail

CHEMBL5280119

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Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cccc3c2)ncn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5280119
Phase	Preclinical
Structure Type	MOL
InChI Key	HJFDTNBKNJFDQP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

442.4

MW (Da)

5.41

ALogP

HBA

HBD

90.1

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H14F4N4O2
MW	442.37
Aromatic Rings	4
Heavy Atoms	32
NP-Likeness	-1.42

Activity Summary

IC50 14 meas. best 8.64

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.64	8.46	2.3	3
BaF3 CHEMBL614524	IC50	8.3	6.6183	5.0	6
Vascular endothelial growth factor receptor 2 CHEMBL3337	IC50	6.9	6.9	125.0	1
HUVEC CHEMBL613979	IC50	6.69	6.69	206.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	6.63	6.63	235.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	6.48	6.48	333.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	0.8333	mL.min-1.kg-1	Rattus norvegicus
F	9.0	%	Rattus norvegicus
T1/2	18.3	hr	Rattus norvegicus
Tmax	8.0	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	IC50	=	2.3	nM	8.64	Inhibition of VEGF-induced human VEGFR2 autophosphorylation expressed in HUVEC c...	26629594
Vascular endothelial growth factor receptor 2	IC50	=	3.0	nM	8.52	Inhibition of VEGF-induced human VEGFR2 autophosphorylation transfected in CHO c...	26629594
BaF3	IC50	=	5.0	nM	8.3	Antiproliferative activity against mouse BaF3 cells expressing Tel-KDR-myc1.3 as...	26629594
Vascular endothelial growth factor receptor 2	IC50	=	6.0	nM	8.22	Inhibition of human recombinant GST-fused VEGFR2 kinase domain transphosphorylat...	26629594
BaF3	IC50	=	10.0	nM	8.0	Antiproliferative activity against mouse BaF3 cells expressing Tel-PDGFRbeta ass...	26629594
BaF3	IC50	=	40.0	nM	7.4	Antiproliferative activity against mouse BaF3 cells expressing PTC3-RET assessed...	26629594
Vascular endothelial growth factor receptor 2	IC50	=	125.0	nM	6.9	Inhibition of mouse recombinant GST-fused VEGFR2 kinase domain expressed in bacu...	26629594
HUVEC	IC50	=	206.0	nM	6.69	Antiproliferative activity against bFGF-stimulated HUVEC cells assessed as cell ...	26629594
Vascular endothelial growth factor receptor 3	IC50	=	235.0	nM	6.63	Inhibition of human recombinant GST-fused VEGFR3 kinase domain transphosphorylat...	26629594
Vascular endothelial growth factor receptor 1	IC50	=	333.0	nM	6.48	Inhibition of human recombinant GST-fused VEGFR1 kinase domain transphosphorylat...	26629594
BaF3	IC50	=	2658.0	nM	5.58	Antiproliferative activity against mouse BaF3 cells expressing Tel-FGFR3 assesse...	26629594
BaF3	IC50	=	4778.0	nM	5.32	Antiproliferative activity against mouse BaF3 cells expressing FLT3-ITD assessed...	26629594
BaF3	IC50	=	7800.0	nM	5.11	Antiproliferative activity against mouse BaF3 cells expressing KIT D816V mutant ...	26629594

Literature References

PubMed	DOI	Target Context	# Activities
26629594	10.1021/acs.jmedchem.5b01582	ADMET	17
26629594	10.1021/acs.jmedchem.5b01582	BaF3	12
26629594	10.1021/acs.jmedchem.5b01582	Vascular endothelial growth factor receptor 2	4
26629594	10.1021/acs.jmedchem.5b01582	B16-BL6	4
26629594	10.1021/acs.jmedchem.5b01582	HUVEC	2
26629594	10.1021/acs.jmedchem.5b01582	Vascular endothelial growth factor receptor 3	1
26629594	10.1021/acs.jmedchem.5b01582	Vascular endothelial growth factor receptor 1	1
26629594	10.1021/acs.jmedchem.5b01582	Unchecked	1

Data from ChEMBL 36 via Core Engine