Compound Detail

CHEMBL5288744

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Nc1cc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3c2)ncn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5288744
Phase	Preclinical
Structure Type	MOL
InChI Key	IOYGAWXBNPFOKF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

424.4

MW (Da)

5.28

ALogP

HBA

HBD

90.1

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H15F3N4O2
MW	424.38
Aromatic Rings	4
Heavy Atoms	31
NP-Likeness	-1.27

Activity Summary

IC50 14 meas. best 8.77

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HUVEC CHEMBL613979	IC50	8.77	8.77	1.7	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.7	8.54	2.0	3
BaF3 CHEMBL614524	IC50	8.7	6.5943	2.0	7
Vascular endothelial growth factor receptor 2 CHEMBL3337	IC50	7.43	7.43	37.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	7.3	7.3	50.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	7.09	7.09	81.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	3.0	mL.min-1.kg-1	Rattus norvegicus
F	5.0	%	Rattus norvegicus
T1/2	4.1	hr	Rattus norvegicus
T1/2	10.1	hr	Rattus norvegicus
Tmax	4.0	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HUVEC	IC50	=	1.7	nM	8.77	Antiproliferative activity against VEGF-stimulated HUVEC cells assessed as cell ...	26629594
Vascular endothelial growth factor receptor 2	IC50	=	2.0	nM	8.7	Inhibition of VEGF-induced human VEGFR2 autophosphorylation transfected in CHO c...	26629594
BaF3	IC50	=	2.0	nM	8.7	Antiproliferative activity against mouse BaF3 cells expressing Tel-KDR-myc1.3 as...	26629594
Vascular endothelial growth factor receptor 2	IC50	=	3.0	nM	8.52	Inhibition of VEGF-induced human VEGFR2 autophosphorylation expressed in HUVEC c...	26629594
Vascular endothelial growth factor receptor 2	IC50	=	4.0	nM	8.4	Inhibition of human recombinant GST-fused VEGFR2 kinase domain transphosphorylat...	26629594
BaF3	IC50	=	4.0	nM	8.4	Antiproliferative activity against mouse BaF3 cells expressing Tel-PDGFRbeta ass...	26629594
BaF3	IC50	=	9.0	nM	8.05	Antiproliferative activity against mouse BaF3 cells expressing PTC3-RET assessed...	26629594
Vascular endothelial growth factor receptor 2	IC50	=	37.0	nM	7.43	Inhibition of mouse recombinant GST-fused VEGFR2 kinase domain expressed in bacu...	26629594
Vascular endothelial growth factor receptor 3	IC50	=	50.0	nM	7.3	Inhibition of human recombinant GST-fused VEGFR3 kinase domain transphosphorylat...	26629594
Vascular endothelial growth factor receptor 1	IC50	=	81.0	nM	7.09	Inhibition of human recombinant GST-fused VEGFR1 kinase domain transphosphorylat...	26629594
BaF3	IC50	=	2279.0	nM	5.64	Antiproliferative activity against mouse BaF3 cells expressing Tel-FGFR3 assesse...	26629594
BaF3	IC50	=	5646.0	nM	5.25	Antiproliferative activity against mouse BaF3 cells expressing FLT3-ITD assessed...	26629594
BaF3	IC50	=	8000.0	nM	5.1	Antiproliferative activity against mouse BaF3 cells expressing KIT D816V mutant ...	26629594
BaF3	IC50	=	9500.0	nM	5.02	Antiproliferative activity against mouse BaF3 cells expressing Bcr-ABL assessed ...	26629594

Literature References

PubMed	DOI	Target Context	# Activities
26629594	10.1021/acs.jmedchem.5b01582	ADMET	18
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