TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 420.653 | Formula: C11H12Cl3N3O6S
H donors: 2 H acceptors: 6 LogP: 2.04 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)C(N(S(=O)(=O)C(Cl)(Cl)Cl)Cc1ccccc1[N+](=O)[O-])C
InChi: 1S/C11H12Cl3N3O6S/c1-7(10(18)15-19)16(24(22,23)11(12,13)14)6-8-4-2-3-5-9(8)17(20)21/h2-5,7,19H,6H2,1H3,(H,15,18)
InChiKey: RSELNDABAZLYST-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

Species	Target name	Source	Bibliographic reference
Clostridium perfringens (strain 13 / Type A)	Microbial collagenase	Starlite/ChEMBL	References

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	0.0037	0.0062	0.0039
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0044	0.0144	0.012
Echinococcus granulosus	smad	0.0044	0.0144	0.012
Loa Loa (eye worm)	TAR-binding protein	0.0326	0.3517	0.3501
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0289	0.3068	0.3052
Trypanosoma cruzi	PAB1-binding protein , putative	0.0113	0.097	0.5
Schistosoma mansoni	smad1 5 8 and	0.0044	0.0144	0.0144
Schistosoma mansoni	smad1 5 8 and	0.0044	0.0144	0.0144
Schistosoma mansoni	Smad4	0.0044	0.0144	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0289	0.3068	0.3052
Echinococcus granulosus	guanine nucleotide binding protein subunit	0.0037	0.0062	0.0039
Brugia malayi	TAR-binding protein	0.0326	0.3517	0.3501
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0062	0.0039
Echinococcus multilocularis	guanine nucleotide binding protein subunit	0.0037	0.0062	0.0039
Brugia malayi	hypothetical protein	0.0113	0.097	0.0949
Schistosoma mansoni	GTP-binding protein (q) alpha-11 subunit gna11	0.0037	0.0062	0.0062
Brugia malayi	RNA recognition motif domain containing protein	0.0326	0.3517	0.3501
Brugia malayi	MH1 domain containing protein	0.0044	0.0144	0.012
Brugia malayi	Guanine nucleotide-binding protein alpha-3 subunit, putative	0.0037	0.0062	0.0039
Trypanosoma brucei	PAB1-binding protein , putative	0.0113	0.097	0.5
Brugia malayi	G-protein alpha subunit	0.0037	0.0062	0.0039
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0205	0.2072	1
Brugia malayi	GTP-binding regulatory protein alpha chain - starfish, putative	0.0037	0.0062	0.0039
Schistosoma mansoni	hypothetical protein	0.0074	0.0496	0.0496
Loa Loa (eye worm)	Smad1	0.0044	0.0144	0.012
Loa Loa (eye worm)	guanine nucleotide-binding protein alpha-12 subunit	0.0037	0.0062	0.0039
Brugia malayi	MH2 domain containing protein	0.0647	0.7355	0.7349
Echinococcus multilocularis	tar DNA binding protein	0.0326	0.3517	0.3501
Schistosoma mansoni	hypothetical protein	0.0051	0.0224	0.0224
Schistosoma mansoni	GTP-binding protein (I) alpha-1subunit gnai1	0.0037	0.0062	0.0062
Trichomonas vaginalis	GTP-binding protein (z) alpha subunit, gnaz, putative	0.0037	0.0062	0.5
Echinococcus granulosus	Smad4	0.0044	0.0144	0.012
Echinococcus granulosus	guanine nucleotide binding protein G protein	0.0037	0.0062	0.0039
Plasmodium falciparum	ataxin-2 like protein, putative	0.0113	0.097	0.5
Schistosoma mansoni	hypothetical protein	0.0034	0.0024	0.0024
Schistosoma mansoni	tar DNA-binding protein	0.0326	0.3517	0.3517
Schistosoma mansoni	GTP-binding protein alpha subunit gna	0.0037	0.0062	0.0062
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0869	1	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0496	0.0474
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0869	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0869	1	1
Brugia malayi	hypothetical protein	0.0073	0.049	0.0468
Schistosoma mansoni	hypothetical protein	0.0034	0.0024	0.0024
Brugia malayi	guanine nucleotide-binding protein G-o protein alpha subunit	0.0037	0.0062	0.0039
Loa Loa (eye worm)	transcription factor SMAD2	0.0647	0.7355	0.7349
Loa Loa (eye worm)	heterotrimeric G protein alpha subunit	0.0037	0.0062	0.0039
Schistosoma mansoni	hypothetical protein	0.0034	0.0024	0.0024
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0215	0.2188	0.217
Plasmodium falciparum	ataxin-2 like protein, putative	0.0113	0.097	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein alpha chain	0.0037	0.0062	0.0039
Leishmania major	hypothetical protein, conserved	0.0113	0.097	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0869	1	1
Schistosoma mansoni	GTP-binding protein (I) alpha-2 subunit gnai2	0.0037	0.0062	0.0062
Brugia malayi	Guanine nucleotide-binding protein alpha-3 subunit, putative	0.0037	0.0062	0.0039
Loa Loa (eye worm)	RNA binding protein	0.0326	0.3517	0.3501
Echinococcus multilocularis	smad	0.0044	0.0144	0.012
Schistosoma mansoni	GTP-binding protein (I) alpha-2 subunit gnai2	0.0037	0.0062	0.0062
Brugia malayi	RNA binding protein	0.0326	0.3517	0.3501
Schistosoma mansoni	hypothetical protein	0.0034	0.0024	0.0024
Echinococcus granulosus	mothers against decapentaplegic 5	0.0044	0.0144	0.012
Schistosoma mansoni	GTP-binding protein alpha subunit	0.0037	0.0062	0.0062
Echinococcus granulosus	tar DNA binding protein	0.0326	0.3517	0.3501
Schistosoma mansoni	tar DNA-binding protein	0.0326	0.3517	0.3517
Loa Loa (eye worm)	MH1 domain-containing protein	0.0044	0.0144	0.012
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0869	1	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0113	0.097	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0113	0.097	0.5
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0051	0.0224	0.02
Echinococcus multilocularis	guanine nucleotide binding protein (G protein)	0.0037	0.0062	0.0039
Trichomonas vaginalis	GTP-binding protein (q) alpha-11 subunit, gna11, putative	0.0037	0.0062	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0869	1	1
Brugia malayi	guanine nucleotide-binding protein alpha-7 subunit, putative	0.0037	0.0062	0.0039
Brugia malayi	N-terminal motif family protein	0.0205	0.2072	0.2053
Loa Loa (eye worm)	guanine nucleotide-binding protein alpha-6 subunit	0.0037	0.0062	0.0039
Echinococcus multilocularis	Smad4	0.0044	0.0144	0.012
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0215	0.2188	0.217
Brugia malayi	Guanine nucleotide-binding protein alpha-12 subunit, putative	0.0037	0.0062	0.0039
Schistosoma mansoni	GTP-binding protein (I) alpha-1subunit gnai1	0.0037	0.0062	0.0062
Echinococcus granulosus	gtp binding protein I alpha 1subunit	0.0037	0.0062	0.0039
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0108	0.0904	0.0882
Brugia malayi	MH2 domain containing protein	0.0044	0.0144	0.012
Loa Loa (eye worm)	MH2 domain-containing protein	0.0647	0.7355	0.7349
Loa Loa (eye worm)	hypothetical protein	0.0205	0.2072	0.2053
Loa Loa (eye worm)	MH2 domain-containing protein	0.0044	0.0144	0.012
Schistosoma mansoni	GTP-binding protein (I) alpha subunit gnai	0.0037	0.0062	0.0062
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0044	0.0144	0.012
Brugia malayi	Guanine nucleotide-binding protein alpha-6 subunit, putative	0.0037	0.0062	0.0039
Echinococcus granulosus	guanine nucleotide binding protein subunit	0.0037	0.0062	0.0039
Echinococcus multilocularis	gtp binding protein (I) alpha 1subunit	0.0037	0.0062	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0062	0.0039
Schistosoma mansoni	tar DNA-binding protein	0.0326	0.3517	0.3517
Brugia malayi	hypothetical protein	0.0037	0.0062	0.0039
Brugia malayi	MH1 domain containing protein	0.0044	0.0144	0.012
Trichomonas vaginalis	GTP-binding protein (O) alpha subunit, gnao, putative	0.0037	0.0062	0.5
Echinococcus multilocularis	guanine nucleotide binding protein subunit	0.0037	0.0062	0.0039
Trichomonas vaginalis	GTP-binding protein alpha subunit, gna, putative	0.0037	0.0062	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0108	0.0904	0.0882
Schistosoma mansoni	GTP-binding protein (q) alpha-11 subunit gna11	0.0037	0.0062	0.0062
Brugia malayi	guanine nucleotide-binding protein G(o), alpha subunit, putative	0.0037	0.0062	0.0039
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0869	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0326	0.3517	0.3501
Echinococcus granulosus	expressed protein	0.0037	0.0062	0.0039
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0869	1	1
Echinococcus multilocularis	expressed protein	0.0037	0.0062	0.0039
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0051	0.0224	0.02
Trichomonas vaginalis	GTP-binding protein alpha subunit, gna, putative	0.0037	0.0062	0.5
Schistosoma mansoni	GTP-binding protein alpha subunit gna	0.0037	0.0062	0.0062
Echinococcus multilocularis	guanine nucleotide binding protein (G protein)	0.0037	0.0062	0.0039
Schistosoma mansoni	smad	0.0044	0.0144	0.0144
Plasmodium vivax	ataxin-2 like protein, putative	0.0113	0.097	0.5
Loa Loa (eye worm)	G protein alpha subunit 3	0.0037	0.0062	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0062	0.0039
Schistosoma mansoni	smad1 5 8 and	0.0044	0.0144	0.0144
Echinococcus granulosus	guanine nucleotide binding protein G protein	0.0037	0.0062	0.0039
Brugia malayi	Smad1	0.0044	0.0144	0.012
Wolbachia endosymbiont of Brugia malayi	extracellular metallopeptidase	0.0365	0.3981	0.5
Loa Loa (eye worm)	hypothetical protein	0.0113	0.097	0.0949
Schistosoma mansoni	GTP-binding protein alpha subunit	0.0037	0.0062	0.0062
Brugia malayi	MH2 domain containing protein	0.0044	0.0144	0.012
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0062	0.0039
Schistosoma mansoni	trimeric G-protein alpha o subunit	0.0037	0.0062	0.0062
Entamoeba histolytica	G protein alpha subunit, putative	0.0037	0.0062	0.5
Trichomonas vaginalis	GTP-binding protein alpha subunit, gna, putative	0.0037	0.0062	0.5
Trichomonas vaginalis	GTP-binding protein alpha subunit, gna, putative	0.0037	0.0062	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0074	0.0496	0.0474
Schistosoma mansoni	GTP-binding protein (I) alpha-2 subunit gnai2	0.0037	0.0062	0.0062
Schistosoma mansoni	tar DNA-binding protein	0.0326	0.3517	0.3517
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0044	0.0144	0.012
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0044	0.0144	0.0144
Schistosoma mansoni	tar DNA-binding protein	0.0326	0.3517	0.3517
Brugia malayi	guanine nucleotide-binding protein alpha-3 subunit, putative	0.0037	0.0062	0.0039
Trichomonas vaginalis	G protein (olf) alpha subunit, gnal, putative	0.0037	0.0062	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 64 nM	Inhibitory activity against clostridium histolyticum collagenase	ChEMBL.	11405662
Ki (binding)	= 64 nM	Inhibitory activity against clostridium histolyticum collagenase	ChEMBL.	11405662

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.

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Detailed information for compound 116988