TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 291.326 | Formula: C13H13N3O3S
H donors: 1 H acceptors: 4 LogP: 0.86 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1c(C)nc2n1CCS2(=O)=O)Nc1ccccc1
InChi: 1S/C13H13N3O3S/c1-9-11(12(17)15-10-5-3-2-4-6-10)16-7-8-20(18,19)13(16)14-9/h2-6H,7-8H2,1H3,(H,15,17)
InChiKey: YKTGPDPHYCYMCO-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
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0048	0.0189	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0048	0.0189	0.0189
Echinococcus granulosus	expressed conserved protein	0.0096	0.1601	0.2079
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0048	0.0189	0.0189
Echinococcus multilocularis	geminin	0.0167	0.3706	0.4813
Echinococcus granulosus	neuroligin	0.0048	0.0189	0.0246
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0102	0.1784	0.5
Schistosoma mansoni	BC026374 protein (S09 family)	0.0048	0.0189	0.0189
Echinococcus granulosus	BC026374 protein S09 family	0.0048	0.0189	0.0246
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0048	0.0189	0.5
Schistosoma mansoni	acetylcholinesterase	0.0048	0.0189	0.0189
Brugia malayi	ecdysteroid receptor	0.0201	0.4718	0.6514
Echinococcus granulosus	snurportin 1	0.0301	0.77	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0286	0.7243	0.7243
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0189	0.0246
Loa Loa (eye worm)	hypothetical protein	0.0286	0.7243	0.9407
Echinococcus multilocularis	para nitrobenzyl esterase	0.0048	0.0189	0.0246
Brugia malayi	Carboxylesterase family protein	0.0286	0.7243	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0048	0.0189	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0048	0.0189	0.0246
Schistosoma mansoni	patched 1	0.0044	0.0055	0.0055
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0098	0.166	0.2292
Brugia malayi	Carboxylesterase family protein	0.0286	0.7243	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0048	0.0189	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0098	0.166	0.2292
Echinococcus multilocularis	sterol regulatory element binding protein	0.0044	0.0055	0.0071
Onchocerca volvulus		0.0048	0.0189	0.0401
Brugia malayi	Carboxylesterase family protein	0.0048	0.0189	0.0261
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0048	0.0189	0.0189
Mycobacterium ulcerans	carboxylesterase, LipT	0.0048	0.0189	0.5
Schistosoma mansoni	hypothetical protein	0.0167	0.3706	0.3706
Loa Loa (eye worm)	hypothetical protein	0.0286	0.7243	0.9407
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0189	0.0246
Loa Loa (eye worm)	carboxylesterase	0.0048	0.0189	0.0246
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0044	0.0055	0.0071
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0048	0.0189	0.0246
Brugia malayi	hypothetical protein	0.0048	0.0189	0.0261
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0048	0.0189	0.5
Echinococcus granulosus	Protein patched homolog 1	0.0044	0.0055	0.0071
Loa Loa (eye worm)	acetylcholinesterase 1	0.0286	0.7243	0.9407
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0741	0.0962
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0189	0.0246
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0189	0.0246
Echinococcus multilocularis	Niemann Pick C1 protein	0.0102	0.1784	0.2317
Schistosoma mansoni	hypothetical protein	0.0042	0.0008	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0189	0.0246
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0189	0.0246
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0084	0.0109
Echinococcus multilocularis	protein patched	0.0044	0.0055	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0102	0.1784	0.2317
Echinococcus granulosus	acetylcholinesterase	0.0286	0.7243	0.9407
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0189	0.0246
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0048	0.0189	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0098	0.166	0.2156
Brugia malayi	Carboxylesterase family protein	0.0048	0.0189	0.0261
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0084	0.0109
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0301	0.77	1
Onchocerca volvulus		0.0048	0.0189	0.0401
Echinococcus granulosus	sterol regulatory element binding protein	0.0044	0.0055	0.0071
Echinococcus granulosus	carboxylesterase 5A	0.0286	0.7243	0.9407
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0055	0.0071
Schistosoma mansoni	hypothetical protein	0.0301	0.77	0.77
Brugia malayi	RNA, U transporter 1	0.008	0.1138	0.1571
Echinococcus multilocularis	protein dispatched 1	0.005	0.0239	0.031
Onchocerca volvulus		0.0048	0.0189	0.0401
Loa Loa (eye worm)	hypothetical protein	0.0201	0.4718	0.6128
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0084	0.0109
Echinococcus multilocularis	expressed conserved protein	0.0096	0.1601	0.2079
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0084	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0347	0.0451
Echinococcus granulosus	acetylcholinesterase	0.0286	0.7243	0.9407
Echinococcus multilocularis	acetylcholinesterase	0.0286	0.7243	0.9407
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0084	0.0109
Echinococcus multilocularis	neuroligin	0.0048	0.0189	0.0246
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0084	0.0109
Brugia malayi	latrophilin 2 splice variant baaae	0.0067	0.0741	0.1023
Echinococcus multilocularis	acetylcholinesterase	0.0286	0.7243	0.9407
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0098	0.166	0.2156
Echinococcus multilocularis	Niemann Pick C1 protein	0.0146	0.3084	0.4005
Brugia malayi	Niemann-Pick C1 protein precursor	0.0102	0.1784	0.2463
Echinococcus multilocularis	carboxylesterase 5A	0.0286	0.7243	0.9407
Schistosoma mansoni	hypothetical protein	0.0042	0.0008	0.0008
Onchocerca volvulus	Bile acid receptor homolog	0.0201	0.4718	1
Onchocerca volvulus		0.0048	0.0189	0.0401
Brugia malayi	Carboxylesterase family protein	0.0048	0.0189	0.0261
Loa Loa (eye worm)	carboxylesterase	0.0048	0.0189	0.0246
Schistosoma mansoni	gliotactin	0.0048	0.0189	0.0189
Schistosoma mansoni	hypothetical protein	0.0167	0.3706	0.3706
Schistosoma mansoni	hypothetical protein	0.0042	0.0008	0.0008
Echinococcus granulosus	Niemann Pick C1 protein	0.0146	0.3084	0.4005
Brugia malayi	CHE-14 protein	0.0044	0.0055	0.0076
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0048	0.0189	0.0246
Schistosoma mansoni	hypothetical protein	0.0042	0.0008	0.0008
Echinococcus granulosus	para nitrobenzyl esterase	0.0048	0.0189	0.0246
Onchocerca volvulus		0.0048	0.0189	0.0401
Echinococcus multilocularis	snurportin 1	0.0301	0.77	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0084	0.0084
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0103	0.1831	0.1831
Echinococcus granulosus	Niemann Pick C1 protein	0.0102	0.1784	0.2317
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0084	0.0116
Brugia malayi	Carboxylesterase family protein	0.0048	0.0189	0.0261
Echinococcus granulosus	geminin	0.0167	0.3706	0.4813
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0084	0.0084
Schistosoma mansoni	hypothetical protein	0.0067	0.0741	0.0741
Loa Loa (eye worm)	carboxylesterase	0.0286	0.7243	0.9407

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: CHEMBL2289772

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 1806962