TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 298.161 | Formula: C5H6BrN4O2S2-
H donors: 1 H acceptors: 4 LogP: 1.12 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: Cc1nc2n(c1)nc(s2)S(=O)(=O)N.[Br-]
InChi: 1S/C5H6N4O2S2.BrH/c1-3-2-9-4(7-3)12-5(8-9)13(6,10)11;/h2H,1H3,(H2,6,10,11);1H/p-1
InChiKey: ZSWAZSOOIHMLIZ-UHFFFAOYSA-M

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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	aldo/keto reductase, putative	0.0438	0.4621	1
Echinococcus granulosus	snurportin 1	0.0329	0.3378	0.3365
Schistosoma mansoni	inositol monophosphatase	0.0038	0.0046	0.0058
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0438	0.4621	0.4611
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0161	0.1452	0.3113
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0038	0.0046	0.0058
Leishmania major	aldo/keto reductase, putative,aldo/keto reductase family-like protein	0.0127	0.1062	0.2266
Trichomonas vaginalis	aldo-keto reductase, putative	0.0438	0.4621	1
Schistosoma mansoni	hypothetical protein	0.0042	0.009	0.0155
Trichomonas vaginalis	conserved hypothetical protein	0.0127	0.1062	0.2266
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0127	0.1062	0.1045
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0043	0.0108	0.0194
Brugia malayi	jmjC domain containing protein	0.0057	0.0265	0.0534
Toxoplasma gondii	aldo-keto reductase	0.0127	0.1062	0.2266
Brugia malayi	Niemann-Pick C1 protein precursor	0.0101	0.0771	0.1633
Toxoplasma gondii	aldo/keto reductase family oxidoreductase	0.0127	0.1062	0.2266
Loa Loa (eye worm)	oxidoreductase	0.0438	0.4621	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0438	0.4621	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0438	0.4621	0.4611
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.017	0.0152
Plasmodium vivax	aldehyde reductase, putative	0.0127	0.1062	0.5
Echinococcus granulosus	aldo keto reductase	0.0438	0.4621	0.4611
Echinococcus multilocularis	aldo keto reductase	0.0438	0.4621	0.4611
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0038	0.0046	0.0058
Mycobacterium ulcerans	hypothetical protein	0.0127	0.1062	0.2221
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0127	0.1062	0.2266
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0046	0.0058
Entamoeba histolytica	aldose reductase, putative	0.0438	0.4621	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0127	0.1062	0.5
Trypanosoma cruzi	aldo/keto reductase, putative	0.0127	0.1062	0.2266
Brugia malayi	NADH-dependent xylose reductase	0.0127	0.1062	0.2266
Onchocerca volvulus		0.0438	0.4621	1
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0038	0.0046	0.0058
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0127	0.1062	0.2266
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0771	0.1633
Echinococcus multilocularis	neuropeptide s receptor	0.0907	1	1
Toxoplasma gondii	oxidoreductase, aldo/keto reductase family protein	0.0127	0.1062	0.2266
Trypanosoma brucei	aldo/keto reductase, putative	0.0127	0.1062	0.2266
Echinococcus multilocularis	aldo keto reductase	0.0438	0.4621	0.4611
Entamoeba histolytica	aldose reductase, putative	0.0438	0.4621	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0438	0.4621	0.4611
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.017	0.0152
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0438	0.4621	0.4611
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0438	0.4621	0.4611
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0438	0.4621	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.017	0.0329
Schistosoma mansoni	alpha-glucosidase	0.0138	0.1195	0.2556
Schistosoma mansoni	pol-related	0.0438	0.4621	1
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0038	0.0046	0.5
Brugia malayi	jmjC domain containing protein	0.0057	0.0265	0.0534
Trichomonas vaginalis	aldo-keto reductase, putative	0.0438	0.4621	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0438	0.4621	0.4611
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0438	0.4621	1
Schistosoma mansoni	hypothetical protein	0.0329	0.3378	0.7298
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0438	0.4621	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0438	0.4621	1
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0038	0.0046	0.0058
Echinococcus granulosus	Niemann Pick C1 protein	0.0101	0.0771	0.0753
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0243	0.2393	0.5159
Mycobacterium leprae	Possible oxidoreductase	0.0127	0.1062	0.2298
Echinococcus granulosus	aldehyde reductase	0.0311	0.317	0.3157
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.0108	0.0194
Brugia malayi	Inositol-1	0.0038	0.0046	0.0058
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.017	0.0152
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0057	0.0265	0.0246
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0046	0.0058
Echinococcus granulosus	aldo keto reductase	0.0438	0.4621	0.4611
Plasmodium falciparum	aldehyde reductase, putative	0.0127	0.1062	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0438	0.4621	1
Giardia lamblia	Aldose reductase	0.0438	0.4621	0.5
Giardia lamblia	Aldose reductase	0.0438	0.4621	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0438	0.4621	1
Entamoeba histolytica	aldose reductase, putative	0.0438	0.4621	1
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0127	0.1062	0.2266
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.017	0.0152
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0438	0.4621	0.4611
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0438	0.4621	1
Leishmania major	prostaglandin f synthase, putative	0.0438	0.4621	1
Mycobacterium ulcerans	oxidoreductase	0.0438	0.4621	1
Leishmania major	aldo-keto reductase-like protein	0.0438	0.4621	1
Loa Loa (eye worm)	hypothetical protein	0.0438	0.4621	1
Schistosoma mansoni	potassium channel beta	0.0127	0.1062	0.2266
Trichomonas vaginalis	aldo-keto reductase, putative	0.0127	0.1062	0.2266
Mycobacterium tuberculosis	Conserved protein	0.0127	0.1062	0.2298
Trichomonas vaginalis	aldo-keto reductase, putative	0.0127	0.1062	0.2266
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0057	0.0265	0.0534
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0438	0.4621	0.4611
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0438	0.4621	0.4611
Trichomonas vaginalis	inositol monophosphatase, putative	0.0038	0.0046	0.0058
Trichomonas vaginalis	aldo-keto reductase, putative	0.0438	0.4621	1
Schistosoma mansoni	hypothetical protein	0.0042	0.009	0.0155
Schistosoma mansoni	patched 1	0.0043	0.0108	0.0194
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.017	0.0329
Schistosoma mansoni	inositol monophosphatase	0.0038	0.0046	0.0058
Echinococcus granulosus	Niemann Pick C1 protein	0.0145	0.1269	0.1252
Loa Loa (eye worm)	transcription factor SMAD2	0.0245	0.2421	0.5219
Loa Loa (eye worm)	oxidoreductase	0.0438	0.4621	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0438	0.4621	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0127	0.1062	0.2266
Echinococcus multilocularis	neuropeptide receptor A26	0.0907	1	1
Brugia malayi	CHE-14 protein	0.0043	0.0108	0.0194
Schistosoma mansoni	hypothetical protein	0.0042	0.009	0.0155
Toxoplasma gondii	aldose reductase, putative	0.0438	0.4621	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.017	0.0329
Echinococcus granulosus	sterol regulatory element binding protein	0.0043	0.0108	0.009
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0438	0.4621	0.4611
Onchocerca volvulus		0.0438	0.4621	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0161	0.1452	0.3113
Schistosoma mansoni	aldo-keto reductase	0.0438	0.4621	1
Schistosoma mansoni	aldo-keto reductase	0.0438	0.4621	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0438	0.4621	0.4611
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0438	0.4621	0.4611
Brugia malayi	follicle stimulating hormone receptor	0.0243	0.2393	0.5159
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0329	0.3378	0.7298
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0438	0.4621	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0438	0.4621	0.4611
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0438	0.4621	0.4611
Schistosoma mansoni	jumonji domain containing protein	0.0057	0.0265	0.0534
Echinococcus granulosus	voltage gated potassium channel subunit	0.0127	0.1062	0.1045
Loa Loa (eye worm)	hypothetical protein	0.0053	0.022	0.0438
Echinococcus granulosus	aldo keto reductase	0.0438	0.4621	0.4611
Loa Loa (eye worm)	MH2 domain-containing protein	0.0245	0.2421	0.5219
Trichomonas vaginalis	aldo/keto reductase, putative	0.0438	0.4621	1
Onchocerca volvulus		0.0438	0.4621	1
Echinococcus multilocularis	inositol monophosphatase 1	0.0038	0.0046	0.0027
Brugia malayi	RNA, U transporter 1	0.0088	0.0614	0.1293
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0046	0.0058
Echinococcus multilocularis	Niemann Pick C1 protein	0.0145	0.1269	0.1252
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0127	0.1062	0.1045
Schistosoma mansoni	hypothetical protein	0.0042	0.009	0.0155
Onchocerca volvulus		0.0438	0.4621	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0161	0.1452	0.1435
Echinococcus multilocularis	Niemann Pick C1 protein	0.0101	0.0771	0.0753
Loa Loa (eye worm)	jmjC domain-containing protein	0.0057	0.0265	0.0534
Onchocerca volvulus		0.0127	0.1062	0.0979
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.017	0.0329
Echinococcus multilocularis	snurportin 1	0.0329	0.3378	0.3365
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0108	0.0194
Echinococcus multilocularis	aldo keto reductase	0.0438	0.4621	0.4611
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0438	0.4621	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0438	0.4621	0.4611
Echinococcus multilocularis	expressed conserved protein	0.0095	0.07	0.0683
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0127	0.1062	0.2266
Trichomonas vaginalis	aldo-keto reductase, putative	0.0438	0.4621	1
Brugia malayi	MH2 domain containing protein	0.0245	0.2421	0.5219
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0438	0.4621	1
Echinococcus granulosus	lysosomal alpha glucosidase	0.0161	0.1452	0.1435
Echinococcus multilocularis	lysine specific demethylase 5A	0.0057	0.0265	0.0246
Loa Loa (eye worm)	oxidoreductase	0.0438	0.4621	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0043	0.0108	0.009
Trichomonas vaginalis	aldo-keto reductase, putative	0.0438	0.4621	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0438	0.4621	1
Echinococcus granulosus	hypothetical protein	0.0438	0.4621	0.4611
Trichomonas vaginalis	aldo-keto reductase, putative	0.0438	0.4621	1
Echinococcus granulosus	neuropeptide receptor A26	0.0907	1	1
Loa Loa (eye worm)	oxidoreductase	0.0438	0.4621	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.017	0.0329
Onchocerca volvulus		0.0438	0.4621	1
Echinococcus multilocularis	aldehyde reductase	0.0311	0.317	0.3157
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0057	0.0265	0.0534
Loa Loa (eye worm)	inositol-1	0.0038	0.0046	0.0058
Echinococcus granulosus	expressed conserved protein	0.0095	0.07	0.0683
Onchocerca volvulus		0.0438	0.4621	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0057	0.0265	0.0246
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0438	0.4621	0.4611
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0101	0.0771	0.1633
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0161	0.1452	0.1435
Trichomonas vaginalis	aldo-keto reductase, putative	0.0438	0.4621	1
Echinococcus granulosus	inositol monophosphatase 1	0.0038	0.0046	0.0027
Trichomonas vaginalis	aldo/keto reductase, putative	0.0438	0.4621	1
Echinococcus granulosus	Protein patched homolog 1	0.0043	0.0108	0.009
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0438	0.4621	1
Mycobacterium leprae	Conserved hypothetical protein	0.0311	0.317	0.6859
Echinococcus multilocularis	protein patched	0.0043	0.0108	0.009
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0438	0.4621	0.4611
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0438	0.4621	0.4611
Echinococcus granulosus	lysine specific demethylase 5A	0.0057	0.0265	0.0246
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0438	0.4621	0.4611
Mycobacterium tuberculosis	Probable oxidoreductase	0.0438	0.4621	1
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0127	0.1062	0.2266
Schistosoma mansoni	alpha-glucosidase	0.0138	0.1195	0.2556
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0438	0.4621	0.4611
Trypanosoma brucei	prostaglandin f synthase	0.0438	0.4621	1
Plasmodium falciparum	aldo-keto reductase, putative	0.0127	0.1062	0.5
Echinococcus multilocularis	protein dispatched 1	0.005	0.0179	0.016
Trichomonas vaginalis	aldo-keto reductase, putative	0.0438	0.4621	1
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0103	0.0789	0.1672
Trypanosoma cruzi	aldo-keto reductase	0.0438	0.4621	1
Echinococcus multilocularis	aldo keto reductase	0.0438	0.4621	0.4611
Loa Loa (eye worm)	oxidoreductase	0.0438	0.4621	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0438	0.4621	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0438	0.4621	1
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0046	0.0058

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 5 mg kg-1	Protective dose against maximal electroshock in mice after peroral administration	ChEMBL.	7359524
Potency ratio (functional)	= 2.2	Anticonvulsant potency in mice relative to compound UK-12130 (ED50 of compound 24/compound)	ChEMBL.	7359524

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: 122039

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 20696