TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 281.233 | Formula: C13H10F3N3O
H donors: 0 H acceptors: 2 LogP: 2.93 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CON=C(c1nccnc1)c1ccc(cc1)C(F)(F)F
InChi: 1S/C13H10F3N3O/c1-20-19-12(11-8-17-6-7-18-11)9-2-4-10(5-3-9)13(14,15)16/h2-8H,1H3
InChiKey: OXTLQRZGNRUIMD-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

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Entamoeba histolytica	fatty acid elongase, putative	0.0048	0.0528	1
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.015	0.0087
Entamoeba histolytica	fatty acid elongase, putative	0.0048	0.0528	1
Plasmodium vivax	multidomain scavenger receptor, putative	0.0023	0.0064	0.0067
Plasmodium falciparum	LCCL domain-containing protein	0.0023	0.0064	0.0067
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.015	0.02
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.015	0.5
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.037	0.6484	1
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.037	0.6484	1
Onchocerca volvulus		0.0028	0.015	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.015	0.5
Loa Loa (eye worm)	hypothetical protein	0.0561	1	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.015	0.02
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0028	0.015	0.02
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0028	0.015	0.02
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0028	0.015	0.0232
Mycobacterium ulcerans	hypothetical protein	0.0028	0.015	0.02
Loa Loa (eye worm)	hypothetical protein	0.0028	0.015	0.013
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.037	0.6484	1
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.015	0.0087
Loa Loa (eye worm)	doublecortin family protein	0.0023	0.0064	0.0043
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0064	0.083	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.015	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.015	0.0087
Entamoeba histolytica	fatty acid elongase, putative	0.0048	0.0528	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0028	0.015	0.0232
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.037	0.6484	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.015	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.0048	0.0528	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.015	0.013
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0064	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0028	0.015	0.013
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0064	0.083	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0028	0.015	0.02
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.037	0.6484	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.015	0.02
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0064	0.0043
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0028	0.015	0.02
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.015	0.5
Schistosoma mansoni	lipoxygenase	0.0064	0.083	1
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.037	0.6484	1
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.037	0.6484	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0021	0.0021	0.0032
Entamoeba histolytica	fatty acid elongase, putative	0.0048	0.0528	1
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.037	0.6484	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 1 uM	DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro.	ChEMBL.	No reference
IC90 (functional)	> 1 uM	DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro.	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Trypanosoma cruzi	ChEMBL23

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: CHEMBL1863199

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1576217