TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 411.453 | Formula: C16H17N3O6S2
H donors: 2 H acceptors: 5 LogP: 1.25 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H]1O[C@H](C[C@@H]1SSc1ccccc1[N+](=O)[O-])n1cc(C)c(=O)[nH]c1=O
InChi: 1S/C16H17N3O6S2/c1-9-7-18(16(22)17-15(9)21)14-6-13(11(8-20)25-14)27-26-12-5-3-2-4-10(12)19(23)24/h2-5,7,11,13-14,20H,6,8H2,1H3,(H,17,21,22)/t11-,13+,14-/m1/s1
InChiKey: LYLYWIQSGQYYLF-KWCYVHTRSA-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
Trypanosoma cruzi	PAB1-binding protein , putative	0.0102	0.047	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0126	0.0632	0.0632
Brugia malayi	MH1 domain containing protein	0.0056	0.0146	0.0146
Schistosoma mansoni	tar DNA-binding protein	0.0579	0.378	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0579	0.378	0.378
Schistosoma mansoni	peptidase Clp (S14 family)	0.0157	0.0852	0.2255
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.01	0.0458	0.1212
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0462	0.2969	1
Echinococcus granulosus	Smad4	0.01	0.0458	0.1212
Brugia malayi	MH2 domain containing protein	0.0045	0.0072	0.0072
Brugia malayi	Latrophilin receptor protein 2	0.0126	0.0632	0.0632
Loa Loa (eye worm)	nuclear factor I	0.0056	0.0146	0.0146
Loa Loa (eye worm)	transcription factor SMAD2	0.1475	1	1
Brugia malayi	hypothetical protein	0.0066	0.0219	0.0219
Loa Loa (eye worm)	MH2 domain-containing protein	0.01	0.0458	0.0458
Brugia malayi	MH2 domain containing protein	0.01	0.0458	0.0458
Echinococcus multilocularis	GPCR, family 2	0.0126	0.0632	0.1673
Plasmodium vivax	ornithine aminotransferase, putative	0.0066	0.0216	0.2539
Brugia malayi	TAR-binding protein	0.0579	0.378	0.378
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0046	0.0079	0.0208
Echinococcus granulosus	Aminotransferase class III	0.0066	0.0216	0.0573
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0397	0.2517	0.2517
Brugia malayi	mothers against decapentaplegic homolog 3	0.0045	0.0072	0.0072
Trypanosoma cruzi	PAB1-binding protein , putative	0.0102	0.047	1
Brugia malayi	MH2 domain containing protein	0.01	0.0458	0.0458
Echinococcus multilocularis	Smad4	0.01	0.0458	0.1212
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0632	0.0632
Loa Loa (eye worm)	MH2 domain-containing protein	0.1475	1	1
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.01	0.0458	0.1212
Echinococcus granulosus	mothers against decapentaplegic 2	0.0045	0.0072	0.0191
Schistosoma mansoni	smad1 5 8 and	0.01	0.0458	0.1212
Mycobacterium ulcerans	hypothetical protein	0.0462	0.2969	1
Schistosoma mansoni	hypothetical protein	0.0046	0.0079	0.0208
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0126	0.0632	0.1673
Echinococcus granulosus	mothers against decapentaplegic 6	0.0045	0.0072	0.0191
Schistosoma mansoni	hypothetical protein	0.0271	0.1645	0.4351
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0397	0.2517	0.2517
Echinococcus granulosus	mothers against decapentaplegic 5	0.01	0.0458	0.1212
Schistosoma mansoni	tar DNA-binding protein	0.0579	0.378	1
Brugia malayi	Probable ClpP-like protease	0.0157	0.0852	0.0852
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0157	0.0852	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0108	0.0512	0.1355
Echinococcus granulosus	ornithine aminotransferase	0.0066	0.0216	0.0573
Brugia malayi	N-terminal motif family protein	0.0188	0.1064	0.1064
Entamoeba histolytica	hypothetical protein	0.0108	0.0512	0.0485
Mycobacterium tuberculosis	Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase)	0.0066	0.0216	0.0729
Schistosoma mansoni	smad1 5 8 and	0.01	0.0458	0.1212
Brugia malayi	hypothetical protein	0.0108	0.0512	0.0512
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	0.0462	0.2969	1
Echinococcus multilocularis	tar DNA binding protein	0.0579	0.378	1
Mycobacterium tuberculosis	Probable aminotransferase	0.0462	0.2969	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0103	0.0476	0.1604
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0126	0.0632	0.0632
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0054	0.0137	0.1602
Echinococcus multilocularis	Aminotransferase class III	0.0066	0.0216	0.0573
Toxoplasma gondii	LsmAD domain-containing protein	0.0102	0.047	0.5518
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0103	0.0476	0.1604
Echinococcus multilocularis	mothers against decapentaplegic 5	0.01	0.0458	0.1212
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0126	0.0632	0.1673
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0157	0.0852	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0102	0.047	0.5518
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0046	0.0079	0.0208
Schistosoma mansoni	smad1 5 8 and	0.01	0.0458	0.1212
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0188	0.1064	1
Echinococcus multilocularis	ornithine aminotransferase	0.0066	0.0216	0.0573
Echinococcus granulosus	tar DNA binding protein	0.0579	0.378	1
Plasmodium falciparum	ornithine aminotransferase	0.0066	0.0216	0.2539
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0157	0.0852	0.2527
Toxoplasma gondii	ornithine aminotransferase, mitochondrial precursor, putative	0.0066	0.0216	0.2539
Brugia malayi	hypothetical protein	0.0102	0.047	0.047
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0126	0.0632	0.1673
Schistosoma mansoni	tar DNA-binding protein	0.0579	0.378	1
Toxoplasma gondii	hypothetical protein	0.0054	0.0137	0.1602
Mycobacterium tuberculosis	Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at)	0.0066	0.0216	0.0729
Brugia malayi	MH1 domain containing protein	0.01	0.0458	0.0458
Loa Loa (eye worm)	MH1 domain-containing protein	0.0045	0.0072	0.0072
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0157	0.0852	0.231
Mycobacterium tuberculosis	Probable acetylornithine aminotransferase ArgD	0.0066	0.0216	0.0729
Loa Loa (eye worm)	MH1 domain-containing protein	0.01	0.0458	0.0458
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0157	0.0852	0.2255
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0157	0.0852	1
Mycobacterium leprae	PROBABLE GLUTAMATE-1-SEMIALDEHYDE 2,1-AMINOMUTASE HEML (GSA) (GLUTAMATE-1-SEMIALDEHYDE AMINOTRANSFERASE) (GSA-AT)	0.0066	0.0216	0.0282
Schistosoma mansoni	Smad4	0.0045	0.0072	0.0191
Brugia malayi	RNA binding protein	0.0579	0.378	0.378
Loa Loa (eye worm)	hypothetical protein	0.0102	0.047	0.047
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0157	0.0852	0.2255
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0146	0.0146
Brugia malayi	Smad1	0.01	0.0458	0.0458
Schistosoma mansoni	tar DNA-binding protein	0.0579	0.378	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0126	0.0632	0.1673
Loa Loa (eye worm)	hypothetical protein	0.0271	0.1645	0.1645
Entamoeba histolytica	DNA repair and recombination protein RAD52, putative	0.0339	0.2116	1
Schistosoma mansoni	hypothetical protein	0.0108	0.0512	0.1355
Mycobacterium leprae	Probable Acetylornithine aminotransferase ArgD	0.0066	0.0216	0.0282
Echinococcus multilocularis	smad	0.01	0.0458	0.1212
Entamoeba histolytica	hypothetical protein	0.0108	0.0512	0.0485
Giardia lamblia	DNA repair protein RAD52	0.0339	0.2116	0.5
Trypanosoma brucei	PAB1-binding protein , putative	0.0102	0.047	1
Schistosoma mansoni	Smad4	0.0045	0.0072	0.0191
Plasmodium vivax	ataxin-2 like protein, putative	0.0102	0.047	0.5518
Schistosoma mansoni	hypothetical protein	0.0126	0.0632	0.1673
Schistosoma mansoni	Smad4	0.01	0.0458	0.1212
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0462	0.2969	1
Brugia malayi	4-aminobutyrate aminotransferase, mitochondrial precursor	0.0066	0.0216	0.0216
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0462	0.2969	0.5
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0072	0.0072
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0157	0.0852	1
Echinococcus multilocularis	mothers against decapentaplegic 6	0.0045	0.0072	0.0191
Echinococcus granulosus	GPCR family 2	0.0126	0.0632	0.1673
Entamoeba histolytica	hypothetical protein	0.0108	0.0512	0.0485
Brugia malayi	MH1 domain containing protein	0.01	0.0458	0.0458
Brugia malayi	MH1 domain containing protein	0.0056	0.0146	0.0146
Echinococcus multilocularis	mothers against decapentaplegic 2	0.0045	0.0072	0.0191
Loa Loa (eye worm)	TAR-binding protein	0.0579	0.378	0.378
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0157	0.0852	0.231
Entamoeba histolytica	hypothetical protein	0.0108	0.0512	0.0485
Loa Loa (eye worm)	hypothetical protein	0.0157	0.0852	0.0852
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0157	0.0852	1
Loa Loa (eye worm)	RNA binding protein	0.0579	0.378	0.378
Schistosoma mansoni	tar DNA-binding protein	0.0579	0.378	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0103	0.0476	0.1199
Echinococcus granulosus	peptidase Clp S14 family	0.0103	0.0476	0.126
Loa Loa (eye worm)	hypothetical protein	0.0188	0.1064	0.1064
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0103	0.0476	0.126
Echinococcus multilocularis	ornithine aminotransferase	0.0066	0.0216	0.0573
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0397	0.2517	0.2517
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0157	0.0852	1
Schistosoma mansoni	transcription factor LCR-F1	0.0108	0.0512	0.1355
Loa Loa (eye worm)	MH2 domain-containing protein	0.0045	0.0072	0.0072
Schistosoma mansoni	hypothetical protein	0.0126	0.0632	0.1673
Mycobacterium tuberculosis	Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase)	0.0066	0.0216	0.0729
Schistosoma mansoni	smad	0.0045	0.0072	0.0191
Brugia malayi	RNA recognition motif domain containing protein	0.0579	0.378	0.378
Echinococcus granulosus	TGF beta signal transducer SmadC	0.01	0.0458	0.1212
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0108	0.0512	0.1355
Plasmodium falciparum	ataxin-2 like protein, putative	0.0102	0.047	0.5518
Echinococcus granulosus	smad	0.01	0.0458	0.1212
Schistosoma mansoni	ornithine--oxo-acid transaminase	0.0066	0.0216	0.0573
Brugia malayi	latrophilin 2 splice variant baaae	0.0271	0.1645	0.1645
Leishmania major	hypothetical protein, conserved	0.0102	0.047	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0157	0.0852	1
Mycobacterium leprae	Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM	0.0066	0.0216	0.0282
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0157	0.0852	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0054	0.0137	0.1602
Schistosoma mansoni	smad	0.01	0.0458	0.1212
Schistosoma mansoni	hypothetical protein	0.0126	0.0632	0.1673
Schistosoma mansoni	hypothetical protein	0.0126	0.0632	0.1673
Loa Loa (eye worm)	Smad1	0.01	0.0458	0.0458
Loa Loa (eye worm)	hypothetical protein	0.0397	0.2517	0.2517

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: CHEMBL511619

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 1011301