TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 431.451 | Formula: C23H24F3N3O2
H donors: 0 H acceptors: 1 LogP: 4.69 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccccc1c1occ(n1)CN1CCN(CC1)c1cccc(c1)C(F)(F)F
InChi: 1S/C23H24F3N3O2/c1-2-30-21-9-4-3-8-20(21)22-27-18(16-31-22)15-28-10-12-29(13-11-28)19-7-5-6-17(14-19)23(24,25)26/h3-9,14,16H,2,10-13,15H2,1H3
InChiKey: XUILJGPEXICTSJ-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
Loa Loa (eye worm)	hypothetical protein	0.0025	0.2643	0.2643
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.2643	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0016	0.1039	0.1039
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0035	0.4446	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.2643	1
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.2643	0.1789
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0047	0.6584	0.6187
Loa Loa (eye worm)	TAR-binding protein	0.0067	1	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.153	0.153
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0047	0.6584	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.2643	0.5
Loa Loa (eye worm)	RNA binding protein	0.0067	1	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0019	0.153	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.2746	0.4171
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0038	0.4884	0.6934
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.2643	0.1789
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.5364	0.8147
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.2643	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0047	0.6584	1
Schistosoma mansoni	tar DNA-binding protein	0.0067	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.4877	0.7408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.4446	0.6753
Giardia lamblia	GTOR	0.0047	0.6584	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.3657	0.5555
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.3226	0.4901
Loa Loa (eye worm)	hypothetical protein	0.0019	0.153	0.153
Loa Loa (eye worm)	hypothetical protein	0.0019	0.153	0.153
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.4446	0.6753
Trypanosoma cruzi	target of rapamycin kinase 3	0.0038	0.4884	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0016	0.1039	0.1579
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0.153	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0067	1	1
Echinococcus multilocularis	tar DNA binding protein	0.0067	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.2739	0.4161
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0047	0.6584	0.6187
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.4877	0.7408
Schistosoma mansoni	tar DNA-binding protein	0.0067	1	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.2643	0.2892
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.4446	0.6753
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.3226	0.4901
Loa Loa (eye worm)	hypothetical protein	0.0025	0.2643	0.2643
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0016	0.1039	0.1579
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.4877	0.7408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.4877	0.7408
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0047	0.6584	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0047	0.6584	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.4446	0.6753
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.2643	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.2643	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0047	0.6584	0.6187
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.2643	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.3226	0.4901
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.2746	0.4171
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.2739	0.4161
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.2643	1
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.2643	0.1789
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.2643	1
Schistosoma mansoni	tar DNA-binding protein	0.0067	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0016	0.1039	0.1579
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.2746	0.4171
Brugia malayi	TAR-binding protein	0.0067	1	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0047	0.6584	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.2746	0.4171
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0022	0.2187	0.207
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.2739	0.4161
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.4877	0.7408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0016	0.1039	0.1579
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.2643	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.153	0.153
Schistosoma mansoni	tar DNA-binding protein	0.0067	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.4446	0.6753
Mycobacterium ulcerans	hypothetical protein	0.0025	0.2643	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.2643	0.2892
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0047	0.6584	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0016	0.1039	0.1579
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0047	0.6584	1
Plasmodium falciparum	acyl-CoA synthetase	0.0019	0.153	0.5
Loa Loa (eye worm)	phosphatidylinositol 3	0.0047	0.6584	0.6584
Loa Loa (eye worm)	hypothetical protein	0.0019	0.153	0.153
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.2643	0.2892
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0038	0.4884	0.6934
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.002	0.1707	0.1204
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0047	0.6584	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.2643	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.3177	0.4826
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.153	0.139
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.4446	0.6753
Echinococcus granulosus	tar DNA binding protein	0.0067	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.3837	0.5829
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0047	0.6584	0.6187
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.4446	0.6753
Onchocerca volvulus		0.0025	0.2643	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0013	0.048	0.0729
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0067	1	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0047	0.6584	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0047	0.6584	1
Schistosoma mansoni	tar DNA-binding protein	0.0067	1	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0047	0.6584	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.3177	0.4826
Loa Loa (eye worm)	hypothetical protein	0.0025	0.2643	0.2643

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 18 %	DNDI: Inhibition of Human African Trypanosomiasis, SBRI 427, in vitro at 2 ug.mL-1	ChEMBL.	No reference

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: CHEMBL1862406

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1041501