TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 494.563 | Formula: C25H26N4O5S
H donors: 3 H acceptors: 6 LogP: 5.5 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCC(C(c1ccc(cc1)O)CSCCNc1ccc(c2c1non2)[N+](=O)[O-])c1ccc(cc1)O
InChi: 1S/C25H26N4O5S/c1-2-20(16-3-7-18(30)8-4-16)21(17-5-9-19(31)10-6-17)15-35-14-13-26-22-11-12-23(29(32)33)25-24(22)27-34-28-25/h3-12,20-21,26,30-31H,2,13-15H2,1H3
InChiKey: LEHCZMPJVACDMT-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
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0038	0.0778	0.0778
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0038	0.0778	0.0778
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0038	0.0778	0.0778
Brugia malayi	ecdysteroid receptor	0.0038	0.0778	0.0778
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0778	0.0778
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0038	0.0778	0.0778
Chlamydia trachomatis	outer membrane protein PmpC	0.0073	0.2214	0.5
Echinococcus multilocularis	lamin dm0	0.0026	0.0322	0.0322
Schistosoma mansoni	nuclear hormone receptor	0.0038	0.0778	0.0778
Echinococcus multilocularis	Niemann Pick C1 protein	0.011	0.3689	0.3689
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0018	0	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0038	0.0778	0.0778
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0	0.5
Brugia malayi	intermediate filament protein	0.0026	0.0322	0.0322
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0038	0.0778	0.0778
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0778	0.0778
Loa Loa (eye worm)	hypothetical protein	0.0268	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0038	0.0778	0.0778
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.115	0.115
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0303	0.0303
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0778	0.0778
Echinococcus granulosus	lamin dm0	0.0026	0.0322	0.0322
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0778	0.0778
Schistosoma mansoni	patched 1	0.011	0.3689	0.3689
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0038	0.0778	0.0778
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0038	0.0778	0.0778
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0038	0.0778	0.0778
Brugia malayi	nuclear receptor RXR	0.0038	0.0778	0.0778
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0778	0.0778
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0126	0.4305	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0038	0.0778	0.0778
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0038	0.0778	0.0778
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0038	0.0778	0.0778
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0038	0.0778	0.0778
Onchocerca volvulus	Protein ultraspiracle homolog	0.0038	0.0778	0.55
Echinococcus granulosus	intermediate filament protein	0.0026	0.0322	0.0322
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0038	0.0778	0.0778
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0038	0.0778	0.55
Schistosoma mansoni	thyroid hormone receptor	0.0038	0.0778	0.0778
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0038	0.0778	0.0778
Onchocerca volvulus		0.0038	0.0778	0.55
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0322	0.0322
Schistosoma mansoni	lamin	0.0026	0.0322	0.0322
Chlamydia trachomatis	outer membrane protein PmpE	0.0073	0.2214	0.5
Schistosoma mansoni	coup transcription factor	0.0038	0.0778	0.0778
Brugia malayi	hypothetical protein	0.0038	0.0778	0.0778
Schistosoma mansoni	retinoic acid receptor RXR	0.0038	0.0778	0.0778
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0038	0.0778	0.0778
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0038	0.0778	0.0778
Brugia malayi	Nuclear hormone receptor-like 1	0.0038	0.0778	0.0778
Onchocerca volvulus		0.0047	0.115	1
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.0268	1	1
Loa Loa (eye worm)	hypothetical protein	0.023	0.8478	0.8478
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0778	0.0778
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.011	0.3689	0.3689
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0038	0.0778	0.0778
Echinococcus granulosus	Niemann Pick C1 protein	0.011	0.3689	0.3689
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.0268	1	1
Brugia malayi	nuclear receptor NHR-88	0.0038	0.0778	0.0778
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0038	0.0778	0.0778
Brugia malayi	Steroid receptor seven-up type 2	0.0038	0.0778	0.0778
Chlamydia trachomatis	outer membrane protein PmpF	0.0073	0.2214	0.5
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0322	0.0322
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0038	0.0778	0.0778
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0126	0.4305	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0778	0.0778
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0268	1	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0778	0.0778
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0038	0.0778	0.0778
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0038	0.0778	0.0778
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0038	0.0778	0.0778
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0322	0.0322
Brugia malayi	Nuclear hormone receptor-like 1	0.0038	0.0778	0.0778
Brugia malayi	CHE-14 protein	0.011	0.3689	0.3689
Echinococcus multilocularis	protein dispatched 1	0.011	0.3689	0.3689
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0038	0.0778	0.0778
Echinococcus granulosus	lamin	0.0026	0.0322	0.0322
Echinococcus granulosus	ecdysone induced protein 78C	0.0038	0.0778	0.0778
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0038	0.0778	0.0778
Brugia malayi	nuclear hormone receptor	0.0038	0.0778	0.0778
Loa Loa (eye worm)	steroid hormone receptor	0.0038	0.0778	0.0778
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0778	0.0778
Brugia malayi	hypothetical protein	0.0038	0.0778	0.0778
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0038	0.0778	0.0778
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0126	0.4305	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0038	0.0778	0.0778
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0038	0.0778	0.0778
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0778	0.0778
Echinococcus multilocularis	musashi	0.0026	0.0322	0.0322
Echinococcus multilocularis	sterol regulatory element binding protein	0.011	0.3689	0.3689
Echinococcus granulosus	survival motor neuron protein 1	0.023	0.8478	0.8478
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0038	0.0778	0.0778
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.0268	1	1
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.011	0.3689	0.3689
Trichomonas vaginalis	conserved hypothetical protein	0.011	0.3689	0.8569
Chlamydia trachomatis	outer membrane protein PmpB	0.0073	0.2214	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0038	0.0778	0.0778
Schistosoma mansoni	lamin	0.0026	0.0322	0.0322
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0778	0.0778
Brugia malayi	Nuclear hormone receptor-like 1	0.0038	0.0778	0.0778
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0038	0.0778	0.0778
Brugia malayi	hypothetical protein	0.023	0.8478	0.8478
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0038	0.0778	0.0778
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0038	0.0778	0.0778
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0	0.5
Echinococcus multilocularis	lamin	0.0026	0.0322	0.0322
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0038	0.0778	0.0778
Echinococcus granulosus	sterol regulatory element binding protein	0.011	0.3689	0.3689
Toxoplasma gondii	exonuclease III APE	0.0018	0	0.5
Schistosoma mansoni	hypothetical protein	0.0047	0.115	0.115
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.0268	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0038	0.0778	0.0778
Brugia malayi	photoreceptor-specific nuclear receptor	0.0038	0.0778	0.0778
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.0038	0.0778	0.0778
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.0268	1	1
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.0268	1	1
Schistosoma mansoni	survival motor neuron protein	0.0047	0.115	0.115
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0038	0.0778	0.0778
Echinococcus multilocularis	protein patched	0.011	0.3689	0.3689
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0038	0.0778	0.0778
Echinococcus multilocularis	ecdysone induced protein 78C	0.0038	0.0778	0.0778
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0778	0.0778
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.0126	0.4305	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0778	0.0778
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0322	0.0322
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0038	0.0778	0.0778
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0038	0.0778	0.0778
Chlamydia trachomatis	outer membrane protein PmpD	0.0073	0.2214	0.5
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0268	1	1
Echinococcus multilocularis	FTZ F1 alpha	0.0038	0.0778	0.0778
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0038	0.0778	0.0778
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0038	0.0778	0.0778
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0038	0.0778	0.0778
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0322	0.0322
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0038	0.0778	0.0778
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0038	0.0778	0.0778
Echinococcus multilocularis	survival motor neuron protein 1	0.023	0.8478	0.8478
Onchocerca volvulus	Bile acid receptor homolog	0.0038	0.0778	0.55
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0038	0.0778	0.0778
Loa Loa (eye worm)	hypothetical protein	0.011	0.3689	0.3689
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0038	0.0778	0.0778
Echinococcus granulosus	Protein patched homolog 1	0.011	0.3689	0.3689
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0038	0.0778	0.0778
Brugia malayi	steroid hormone receptor	0.0038	0.0778	0.0778

Activities

Activity type	Activity value	Assay description	Source	Reference
RBA (binding)	= 0.85	Estrogen receptor binding affinity using [3H]-estradiol in a competitive radioreceptor binding assay.	ChEMBL.	3027331

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 62158