TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 462.382 | Formula: C20H17F3N6O4
H donors: 2 H acceptors: 5 LogP: 2.37 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N[C@@H]1COc2n(C1)cc(n2)[N+](=O)[O-])NCc1ccc(cc1)c1ccc(nc1)C(F)(F)F
InChi: 1S/C20H17F3N6O4/c21-20(22,23)16-6-5-14(8-24-16)13-3-1-12(2-4-13)7-25-18(30)26-15-9-28-10-17(29(31)32)27-19(28)33-11-15/h1-6,8,10,15H,7,9,11H2,(H2,25,26,30)/t15-/m0/s1
InChiKey: JAEHDKZTTQTTQR-HNNXBMFYSA-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	0.0236	0.1261	0.1265
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0236	0.1261	0.1534
Plasmodium falciparum	plasmepsin VI	0.0068	0.0253	0.5
Loa Loa (eye worm)	hypothetical protein	0.0236	0.1261	0.1265
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0236	0.1261	0.1034
Brugia malayi	hypothetical protein	0.0236	0.1261	0.1265
Schistosoma mansoni	BC026374 protein (S09 family)	0.0236	0.1261	0.1034
Plasmodium falciparum	plasmepsin VIII, putative	0.0068	0.0253	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0236	0.1261	1
Loa Loa (eye worm)	hypothetical protein	0.0236	0.1261	0.1265
Brugia malayi	Carboxylesterase family protein	0.1397	0.8226	1
Plasmodium vivax	plasmepsin V, putative	0.0068	0.0253	0.5
Onchocerca volvulus		0.0236	0.1261	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0236	0.1261	0.5
Schistosoma mansoni	gliotactin	0.0236	0.1261	0.1034
Echinococcus multilocularis	carboxylesterase 5A	0.1397	0.8226	1
Plasmodium vivax	plasmepsin IV, putative	0.0068	0.0253	0.5
Plasmodium vivax	aspartyl proteinase, putative	0.0068	0.0253	0.5
Loa Loa (eye worm)	carboxylesterase	0.0236	0.1261	0.1265
Brugia malayi	Carboxylesterase family protein	0.0236	0.1261	0.1265
Loa Loa (eye worm)	acetylcholinesterase 1	0.1397	0.8226	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0236	0.1261	0.1034
Brugia malayi	Carboxylesterase family protein	0.0236	0.1261	0.1265
Plasmodium vivax	aspartyl protease, putative	0.0068	0.0253	0.5
Plasmodium vivax	aspartyl protease, putative	0.0068	0.0253	0.5
Plasmodium falciparum	plasmepsin IV	0.0068	0.0253	0.5
Echinococcus multilocularis	para nitrobenzyl esterase	0.0236	0.1261	0.1534
Plasmodium vivax	aspartyl proteinase, putative	0.0068	0.0253	0.5
Echinococcus granulosus	acetylcholinesterase	0.1397	0.8226	1
Loa Loa (eye worm)	hypothetical protein	0.0236	0.1261	0.1265
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0236	0.1261	0.1534
Toxoplasma gondii	aspartyl protease ASP3	0.0068	0.0253	0.5
Onchocerca volvulus		0.0236	0.1261	1
Loa Loa (eye worm)	carboxylesterase	0.0236	0.1261	0.1265
Toxoplasma gondii	aspartyl protease	0.0068	0.0253	0.5
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0068	0.0253	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1397	0.8226	0.818
Trichomonas vaginalis	spcc417.12 protein, putative	0.0236	0.1261	1
Echinococcus multilocularis	acetylcholinesterase	0.1397	0.8226	1
Plasmodium falciparum	plasmepsin I	0.0068	0.0253	0.5
Plasmodium vivax	aspartyl protease, putative	0.0068	0.0253	0.5
Plasmodium falciparum	plasmepsin X	0.0068	0.0253	0.5
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0068	0.0253	0.5
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0068	0.0253	0.0308
Onchocerca volvulus		0.0236	0.1261	1
Echinococcus granulosus	neuroligin	0.0236	0.1261	0.1534
Echinococcus granulosus	acetylcholinesterase	0.1397	0.8226	1
Loa Loa (eye worm)	hypothetical protein	0.0236	0.1261	0.1265
Schistosoma mansoni	acetylcholinesterase	0.0236	0.1261	0.1034
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0236	0.1261	0.1534
Echinococcus multilocularis	neuroligin	0.0236	0.1261	0.1534
Onchocerca volvulus		0.0236	0.1261	1
Plasmodium falciparum	plasmepsin II	0.0068	0.0253	0.5
Loa Loa (eye worm)	hypothetical protein	0.1397	0.8226	1
Toxoplasma gondii	aspartyl protease ASP1	0.0068	0.0253	0.5
Loa Loa (eye worm)	hypothetical protein	0.0236	0.1261	0.1265
Onchocerca volvulus		0.0236	0.1261	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0236	0.1261	0.5
Mycobacterium ulcerans	carboxylesterase, LipT	0.0236	0.1261	0.5
Loa Loa (eye worm)	hypothetical protein	0.1397	0.8226	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0236	0.1261	0.5
Plasmodium falciparum	plasmepsin III	0.0068	0.0253	0.5
Plasmodium falciparum	plasmepsin V	0.0068	0.0253	0.5
Echinococcus granulosus	para nitrobenzyl esterase	0.0236	0.1261	0.1534
Echinococcus granulosus	BC026374 protein S09 family	0.0236	0.1261	0.1534
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0068	0.0253	0.0308
Brugia malayi	Carboxylesterase family protein	0.0236	0.1261	0.1265
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0236	0.1261	0.1034
Plasmodium falciparum	plasmepsin IX	0.0068	0.0253	0.5
Echinococcus granulosus	carboxylesterase 5A	0.1397	0.8226	1
Loa Loa (eye worm)	hypothetical protein	0.0236	0.1261	0.1265
Brugia malayi	Carboxylesterase family protein	0.0236	0.1261	0.1265
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0236	0.1261	0.1034
Plasmodium falciparum	plasmepsin VII	0.0068	0.0253	0.5
Brugia malayi	Carboxylesterase family protein	0.1397	0.8226	1
Loa Loa (eye worm)	carboxylesterase	0.1397	0.8226	1
Echinococcus multilocularis	acetylcholinesterase	0.1397	0.8226	1

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.4 uM	Antimicrobial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 harboring pFCA-lux AB gene measured under aerobic condition after 8 days by luminescence analysis	ChEMBL.	22148391
MIC (functional)	> 32 uM	Antimicrobial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 harboring pFCA-lux AB gene measured under anaerobic condition after 11 days by luminescence analysis	ChEMBL.	22148391

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: CHEMBL1945571

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 1566335