TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 371.323 | Formula: C17H14FN5O4
H donors: 0 H acceptors: 5 LogP: 1.64 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)c1cnc(nc1)CO[C@@H]1COc2n(C1)cc(n2)[N+](=O)[O-]
InChi: 1S/C17H14FN5O4/c18-13-3-1-11(2-4-13)12-5-19-15(20-6-12)10-26-14-7-22-8-16(23(24)25)21-17(22)27-9-14/h1-6,8,14H,7,9-10H2/t14-/m0/s1
InChiKey: NXHSCCWRPSBYAB-AWEZNQCLSA-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
Echinococcus granulosus	carboxylesterase 5A	0.0766	1	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0202	0.0202
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0129	0.1287	0.5
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0129	0.1287	0.1287
Brugia malayi	Carboxylesterase family protein	0.0129	0.1287	0.1287
Onchocerca volvulus		0.0129	0.1287	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0143	0.0143
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0129	0.1287	0.1287
Trichomonas vaginalis	spcc417.12 protein, putative	0.0129	0.1287	0.5
Loa Loa (eye worm)	hypothetical protein	0.0129	0.1287	0.1287
Echinococcus multilocularis	carboxylesterase 5A	0.0766	1	1
Echinococcus granulosus	neuroligin	0.0129	0.1287	0.1287
Brugia malayi	Carboxylesterase family protein	0.0129	0.1287	0.1287
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0143	0.0143
Onchocerca volvulus		0.0129	0.1287	0.5
Schistosoma mansoni	acetylcholinesterase	0.0129	0.1287	0.1287
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0143	0.0143
Brugia malayi	Carboxylesterase family protein	0.0129	0.1287	0.1287
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0143	0.0143
Loa Loa (eye worm)	acetylcholinesterase 1	0.0766	1	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0129	0.1287	0.5
Onchocerca volvulus		0.0129	0.1287	0.5
Loa Loa (eye worm)	hypothetical protein	0.0766	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0129	0.1287	0.1287
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0129	0.1287	0.1287
Echinococcus granulosus	acetylcholinesterase	0.0766	1	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0129	0.1287	0.5
Brugia malayi	Carboxylesterase family protein	0.0129	0.1287	0.1287
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0766	1	1
Echinococcus multilocularis	acetylcholinesterase	0.0766	1	1
Schistosoma mansoni	gliotactin	0.0129	0.1287	0.1287
Schistosoma mansoni	jumonji domain containing protein	0.0076	0.0557	0.0557
Loa Loa (eye worm)	carboxylesterase	0.0129	0.1287	0.1287
Onchocerca volvulus		0.0129	0.1287	0.5
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0129	0.1287	0.1287
Brugia malayi	Carboxylesterase family protein	0.0766	1	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0096	0.0826	0.0826
Loa Loa (eye worm)	hypothetical protein	0.0129	0.1287	0.1287
Echinococcus multilocularis	acetylcholinesterase	0.0766	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0129	0.1287	0.1287
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0143	0.0143
Brugia malayi	hypothetical protein	0.0129	0.1287	0.1287
Echinococcus multilocularis	jumonji domain containing protein	0.0041	0.0072	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0129	0.1287	0.1287
Loa Loa (eye worm)	jmjC domain-containing protein	0.006	0.0342	0.0342
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0096	0.0826	0.0826
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0129	0.1287	0.5
Loa Loa (eye worm)	hypothetical protein	0.0129	0.1287	0.1287
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0143	0.0143
Echinococcus granulosus	BC026374 protein S09 family	0.0129	0.1287	0.1287
Echinococcus granulosus	jumonji domain containing protein	0.0041	0.0072	0.0072
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0129	0.1287	0.1287
Echinococcus granulosus	acetylcholinesterase	0.0766	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0143	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0129	0.1287	0.1287
Onchocerca volvulus		0.0129	0.1287	0.5
Brugia malayi	jmjC domain containing protein	0.0096	0.0826	0.0826
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0129	0.1287	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0143	0.0143
Loa Loa (eye worm)	carboxylesterase	0.0766	1	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0129	0.1287	0.1287
Echinococcus multilocularis	neuroligin	0.0129	0.1287	0.1287
Loa Loa (eye worm)	carboxylesterase	0.0129	0.1287	0.1287
Loa Loa (eye worm)	hypothetical protein	0.0129	0.1287	0.1287
Loa Loa (eye worm)	hypothetical protein	0.0129	0.1287	0.1287
Loa Loa (eye worm)	hypothetical protein	0.0766	1	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0129	0.1287	0.1287
Schistosoma mansoni	BC026374 protein (S09 family)	0.0129	0.1287	0.1287
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0143	0.0143

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.13 uM	Antitubercular activity against Mycobacterium tuberculosis H37Rv by MABA method	ChEMBL.	21069962
MIC (functional)	= 12 uM	Antitubercular activity against Mycobacterium tuberculosis H37Rv by LORA method	ChEMBL.	21069962

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: CHEMBL1630831

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1463213