TDR Targets

Basic information

Technical information

TDR Targets ID: 411064
Name: 3-[2-(6-aminopyridin-3-yl)ethynyl]-4-methyl-N -[3-(trifluoromethyl)phenyl]benzamide
MW: 395.377 | Formula: C22H16F3N3O
H donors: 2 H acceptors: 2 LogP: 4.61 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Nc1ccc(cn1)C#Cc1cc(ccc1C)C(=O)Nc1cccc(c1)C(F)(F)F
InChi: 1S/C22H16F3N3O/c1-14-5-8-17(11-16(14)9-6-15-7-10-20(26)27-13-15)21(29)28-19-4-2-3-18(12-19)22(23,24)25/h2-5,7-8,10-13H,1H3,(H2,26,27)(H,28,29)
InChiKey: CREAAGUFOMLCKF-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

3-[2-(6-amino-3-pyridyl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
3-[2-(6-azanylpyridin-3-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	kinase insert domain receptor	Starlite/ChEMBL	References
Homo sapiens	TEK tyrosine kinase, endothelial	Starlite/ChEMBL	References
Homo sapiens	LCK proto-oncogene, Src family tyrosine kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Immunoglobulin I-set domain containing protein	Get druggable targets OG5_130320	All targets in OG5_130320
Loa Loa (eye worm)	TK/KIN16 protein kinase	Get druggable targets OG5_130320	All targets in OG5_130320
Onchocerca volvulus		Get druggable targets OG5_130320	All targets in OG5_130320
Onchocerca volvulus	Tyrosine kinase homolog	Get druggable targets OG5_130320	All targets in OG5_130320

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0712	1	0.5
Schistosoma mansoni	tyrosine kinase	0.001	0.0028	0.0028
Schistosoma mansoni	nck2/grb4	0.0009	0.0012	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0044	0.0044
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0712	1	0.5
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0013	0.0063	0.0063
Echinococcus multilocularis	c src tyrosine kinase	0.0013	0.0063	0.0063
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0013	0.0063	0.0063
Schistosoma mansoni	nephrin	0.0011	0.0039	0.0039
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0185	0.2515	0.2515
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0712	1	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0013	0.0063	0.0063
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0011	0.0039	0.0039
Schistosoma mansoni	neuroglian	0.0011	0.0039	0.0039
Treponema pallidum	ATP-dependent RNA helicase	0.0712	1	0.5
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0009	0.0012	0.0012
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0013	0.0063	0.0063
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0009	0.0012	0.0012
Schistosoma mansoni	vesicular amine transporter	0.0011	0.0044	0.0044
Echinococcus granulosus	roundabout 2	0.0011	0.0039	0.0039
Echinococcus granulosus	NCK adaptor protein	0.0009	0.0012	0.0012
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0712	1	1
Echinococcus granulosus	twitchin	0.0014	0.0085	0.0085
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0013	0.0063	0.0063
Echinococcus multilocularis	neuroglian	0.0011	0.0039	0.0039
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0016	0.0106	0.0106
Echinococcus granulosus	roundabout 2	0.0022	0.0199	0.0199
Echinococcus granulosus	Immunoglobulin	0.0011	0.0044	0.0044
Brugia malayi	Variant SH3 domain containing protein	0.0009	0.0012	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0012	0.0012
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0712	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0013	0.0063	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0106	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0712	1	1
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0011	0.0044	0.0044
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0712	1	0.5
Schistosoma mansoni	cell adhesion molecule	0.0011	0.0039	0.0039
Echinococcus multilocularis	Immunoglobulin	0.0011	0.0044	0.0044
Echinococcus granulosus	c src tyrosine kinase	0.0013	0.0063	0.0063
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0013	0.0063	0.0063
Schistosoma mansoni	adapter molecule crk	0.0009	0.0012	0.0012
Echinococcus granulosus	contactin	0.0011	0.0039	0.0039
Schistosoma mansoni	tyrosine kinase	0.0013	0.0063	0.0063
Schistosoma mansoni	tyrosine kinase	0.0013	0.0063	0.0063
Brugia malayi	Fibronectin type III domain containing protein	0.0016	0.0106	0.0106
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0712	1	0.5
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0712	1	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0712	1	0.5
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0712	1	0.5
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0011	0.0039	0.0039
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0013	0.0063	0.0063
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0013	0.0063	0.0063
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0185	0.2515	0.2515
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0044	0.0044
Echinococcus multilocularis	neuroglian	0.0014	0.0085	0.0085
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0011	0.0039	0.0039
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0712	1	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0011	0.0039	0.0039
Brugia malayi	Variant SH3 domain containing protein	0.0009	0.0012	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0039	0.0039
Schistosoma mansoni	growth factor receptor-bound protein	0.0009	0.0012	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0106	0.0106
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0013	0.0063	0.0063
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0009	0.0012	0.0012
Schistosoma mansoni	growth factor receptor-bound protein	0.0009	0.0012	0.0012
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0712	1	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0011	0.0039	0.0039
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0013	0.0063	0.0063
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0013	0.0063	0.0063
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0011	0.0044	0.0044
Echinococcus granulosus	growth factor receptor bound protein 2	0.0009	0.0012	0.0012
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0011	0.0039	0.0039
Leishmania major	eukaryotic initiation factor 4a, putative	0.0712	1	0.5
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0712	1	1
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0013	0.0063	0.0063
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0011	0.0039	0.0039
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0011	0.0044	0.0044
Schistosoma mansoni	cell adhesion molecule	0.0019	0.0158	0.0158
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0011	0.0039	0.0039
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0013	0.0063	0.0063
Echinococcus granulosus	roundabout 2	0.0011	0.0039	0.0039
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0013	0.0063	0.0063
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0013	0.0063	0.0063
Echinococcus granulosus	neuroglian	0.0014	0.0085	0.0085
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0013	0.0063	0.0063
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0712	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0137	0.0137
Echinococcus multilocularis	roundabout 2	0.0011	0.0039	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0096	0.0096
Echinococcus granulosus	neuroglian	0.0011	0.0039	0.0039
Echinococcus multilocularis	NCK adaptor protein	0.0009	0.0012	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0044	0.0044
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0013	0.0063	0.0063
Echinococcus multilocularis	roundabout 2	0.0022	0.0199	0.0199
Echinococcus multilocularis	roundabout 2	0.0011	0.0039	0.0039
Brugia malayi	hypothetical protein	0.0016	0.0106	0.0106
Schistosoma mansoni	tyrosine kinase	0.0013	0.0063	0.0063
Echinococcus multilocularis	Immunoglobulin	0.0011	0.0044	0.0044
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0712	1	0.5
Schistosoma mansoni	cell adhesion molecule	0.0011	0.0039	0.0039
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0011	0.0039	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0137	0.0137
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0009	0.0012	0.0012
Plasmodium vivax	RNA helicase-1, putative	0.0712	1	0.5
Leishmania major	eukaryotic initiation factor 4a, putative	0.0712	1	0.5
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0011	0.0039	0.0039
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0011	0.0039	0.0039
Brugia malayi	Sex muscle abnormal protein 5	0.0009	0.0012	0.0012
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0013	0.0063	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0106	0.0106
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0013	0.0063	0.0063
Onchocerca volvulus	Tyrosine kinase homolog	0.0173	0.2344	0.2344
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0015	0.0096	0.0096
Schistosoma mansoni	tyrosine kinase	0.0013	0.0063	0.0063
Onchocerca volvulus		0.0167	0.2253	0.2253
Brugia malayi	Tyrosine-protein kinase abl-1	0.0013	0.0063	0.0063
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0712	1	0.5
Schistosoma mansoni	nephrin	0.0018	0.0147	0.0147
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0712	1	1
Brugia malayi	SRC-1	0.0013	0.0063	0.0063
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0712	1	0.5
Echinococcus granulosus	defective proboscis extension response	0.0011	0.0044	0.0044
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0013	0.0063	0.0063
Loa Loa (eye worm)	SRC-1	0.0013	0.0063	0.0063

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1 nM	Inhibition of KDR	ChEMBL.	17253679
IC50 (binding)	= 1 nM	Inhibition of LCK	ChEMBL.	17253679
IC50 (binding)	= 1 nM	Inhibition of KDR	ChEMBL.	17253679
IC50 (binding)	= 1 nM	Inhibition of LCK	ChEMBL.	17253679
IC50 (binding)	= 3 nM	Inhibition of TIE2 by HTRF assay	ChEMBL.	17253679
IC50 (binding)	= 3 nM	Inhibition of TIE2 by HTRF assay	ChEMBL.	17253679

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL220874
PubChem: 16109023

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 411064