TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 521.41 | Formula: C22H21F6N3O5
H donors: 3 H acceptors: 6 LogP: 1.15 Rotable bonds: 4
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.O=C1Nc2c(C31CCN(CC3)Cc1ccccn1)cccc2
InChi: 1S/C18H19N3O.2C2HF3O2/c22-17-18(15-6-1-2-7-16(15)20-17)8-11-21(12-9-18)13-14-5-3-4-10-19-14;2*3-2(4,5)1(6)7/h1-7,10H,8-9,11-13H2,(H,20,22);2*(H,6,7)
InChiKey: QZMIJDFOXWEDON-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
Brugia malayi	Carboxylesterase family protein	0.0154	0.22	0.2417
Echinococcus granulosus	acetylcholinesterase	0.0154	0.22	0.4261
Loa Loa (eye worm)	carboxylesterase	0.0154	0.22	0.2426
Echinococcus multilocularis	thymidylate synthase	0.0318	0.5148	1
Echinococcus granulosus	survival motor neuron protein 1	0.0286	0.4571	0.8878
Leishmania major	thymidine kinase, putative	0.0587	1	1
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0318	0.5148	0.4541
Loa Loa (eye worm)	RNA binding protein	0.0076	0.0803	0.0885
Echinococcus multilocularis	thymidine kinase	0.0294	0.4726	0.9178
Echinococcus multilocularis	geminin	0.0205	0.3112	0.6038
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0803	0.1542
Trichomonas vaginalis	thymidine kinase, putative	0.0587	1	1
Onchocerca volvulus		0.0535	0.9066	1
Trypanosoma brucei	thymidine kinase	0.0587	1	1
Echinococcus granulosus	thymidine kinase	0.0294	0.4726	0.9178
Schistosoma mansoni	survival motor neuron protein	0.0058	0.0474	0.0901
Echinococcus multilocularis	survival motor neuron protein 1	0.0286	0.4571	0.8878
Brugia malayi	Carboxylesterase family protein	0.0154	0.22	0.2417
Trypanosoma cruzi	thymidine kinase, putative	0.0587	1	1
Echinococcus multilocularis	thymidine kinase	0.0294	0.4726	0.9178
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0803	0.1542
Loa Loa (eye worm)	hypothetical protein	0.0154	0.22	0.2426
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0058	0.0474	0.0511
Brugia malayi	TAR-binding protein	0.0076	0.0803	0.0875
Brugia malayi	RNA binding protein	0.0076	0.0803	0.0875
Schistosoma mansoni	thymidine kinase	0.0294	0.4726	0.9178
Loa Loa (eye worm)	hypothetical protein	0.0535	0.9066	1
Echinococcus granulosus	Thymidine kinase 2 mitochondrial	0.0294	0.4726	0.9178
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.0803	0.0885
Echinococcus granulosus	thymidylate synthase	0.0318	0.5148	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0033	0.0011	0.0012
Echinococcus multilocularis	transfer RNA-Ile	0.0294	0.4726	0.9178
Onchocerca volvulus		0.0058	0.0474	0.0511
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0318	0.5148	0.5
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0318	0.5148	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.0803	0.1542
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0318	0.5148	0.3822
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0803	0.1542
Mycobacterium ulcerans	thymidylate synthase	0.0318	0.5148	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.0803	0.0885
Loa Loa (eye worm)	runx1	0.0067	0.0633	0.0698
Schistosoma mansoni	hypothetical protein	0.0205	0.3112	0.6038
Trichomonas vaginalis	thymidine kinase, putative	0.0587	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0803	0.1542
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0154	0.22	0.4261
Loa Loa (eye worm)	hypothetical protein	0.0535	0.9066	1
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0318	0.5148	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0318	0.5148	0.5
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0318	0.5148	0.5
Giardia lamblia	Thymidine kinase	0.0587	1	1
Schistosoma mansoni	hypothetical protein	0.0062	0.055	0.1049
Loa Loa (eye worm)	acetylcholinesterase 1	0.0154	0.22	0.2426
Schistosoma mansoni	hypothetical protein	0.0205	0.3112	0.6038
Brugia malayi	hypothetical protein	0.0535	0.9066	1
Echinococcus granulosus	acetylcholinesterase	0.0154	0.22	0.4261
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0318	0.5148	1
Echinococcus multilocularis	carboxylesterase 5A	0.0154	0.22	0.4261
Echinococcus multilocularis	acetylcholinesterase	0.0154	0.22	0.4261
Echinococcus multilocularis	Protein lozenge	0.0067	0.0633	0.1212
Loa Loa (eye worm)	thymidylate synthase	0.0318	0.5148	0.5678
Echinococcus granulosus	thymidine kinase	0.0294	0.4726	0.9178
Brugia malayi	hypothetical protein	0.0286	0.4571	0.5037
Loa Loa (eye worm)	hypothetical protein	0.0286	0.4571	0.5042
Echinococcus granulosus	carboxylesterase 5A	0.0154	0.22	0.4261
Echinococcus granulosus	tar DNA binding protein	0.0076	0.0803	0.1542
Brugia malayi	thymidylate synthase	0.0318	0.5148	0.5673
Schistosoma mansoni	hypothetical protein	0.0058	0.0474	0.0901
Echinococcus granulosus	geminin	0.0205	0.3112	0.6038
Brugia malayi	hypothetical protein	0.0151	0.2147	0.2359
Trichomonas vaginalis	thymidine kinase, putative	0.0587	1	1
Loa Loa (eye worm)	hypothetical protein	0.0154	0.22	0.2426
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0803	0.1542
Trypanosoma cruzi	thymidine kinase, putative	0.0587	1	1
Schistosoma mansoni	hypothetical protein	0.0094	0.1112	0.2143
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.0803	0.0875
Loa Loa (eye worm)	intermediate filament protein	0.0033	0.0011	0.0012
Onchocerca volvulus		0.0318	0.5148	0.5673
Schistosoma mansoni	lozenge	0.0067	0.0633	0.1212
Echinococcus multilocularis	acetylcholinesterase	0.0154	0.22	0.4261
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0011	0.0012

Activities

No activities found for this compound.

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: CHEMBL3502605

Bibliographic References

No literature references available for this target.

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Detailed information for compound 2078031