TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 315.433 | Formula: C17H21N3OS
H donors: 0 H acceptors: 2 LogP: 2.95 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCN1CCN(CC1)C(=O)c1csc(n1)c1ccc(cc1)C
InChi: 1S/C17H21N3OS/c1-3-19-8-10-20(11-9-19)17(21)15-12-22-16(18-15)14-6-4-13(2)5-7-14/h4-7,12H,3,8-11H2,1-2H3
InChiKey: GBFXWNXKSPCFMG-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
Plasmodium falciparum	DNA gyrase subunit B	0.0411	0.0589	1
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.2546	0.4595	1
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.2234	0.401	0.4001
Trypanosoma cruzi	heat shock protein 90, putative	0.0142	0.0085	0.0085
Leishmania major	heat shock protein 83-1	0.0191	0.0175	0.0175
Loa Loa (eye worm)	hypothetical protein	0.5427	1	1
Loa Loa (eye worm)	heat shock protein 90	0.0191	0.0175	0.0175
Schistosoma mansoni	patched 1	0.2234	0.401	0.4001
Loa Loa (eye worm)	hypothetical protein	0.2234	0.401	0.401
Entamoeba histolytica	heat shock protein 90, putative	0.0191	0.0175	1
Trichomonas vaginalis	heat shock protein, putative	0.0191	0.0175	0.0285
Schistosoma mansoni	heat shock protein	0.0191	0.0175	0.0162
Plasmodium vivax	endoplasmin, putative	0.0191	0.0175	0.2324
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.5427	1	1
Trypanosoma brucei	heat shock protein, putative	0.0191	0.0175	0.0175
Leishmania major	heat shock protein 83-1	0.0191	0.0175	0.0175
Echinococcus granulosus	Niemann Pick C1 protein	0.2234	0.401	0.4001
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.5427	1	1
Trypanosoma brucei	heat shock protein, putative	0.0191	0.0175	0.0175
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0142	0.0085	0.0071
Echinococcus multilocularis	protein patched	0.2234	0.401	0.4001
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0142	0.0085	1
Trypanosoma brucei	heat shock protein 90, putative	0.0191	0.0175	0.0175
Loa Loa (eye worm)	TOPoisomerase family member	0.0124	0.005	0.005
Trypanosoma cruzi	heat shock protein 85, putative	0.0191	0.0175	0.0175
Leishmania major	heat shock protein 83-1	0.0191	0.0175	0.0175
Leishmania major	heat shock protein 83-1	0.0191	0.0175	0.0175
Mycobacterium ulcerans	DNA gyrase subunit B	0.0411	0.0589	0.0508
Trypanosoma cruzi	heat shock protein 85, putative	0.0191	0.0175	0.0175
Echinococcus granulosus	sterol regulatory element binding protein	0.2234	0.401	0.4001
Echinococcus multilocularis	sterol regulatory element binding protein	0.2234	0.401	0.4001
Echinococcus multilocularis	Niemann Pick C1 protein	0.2234	0.401	0.4001
Trypanosoma cruzi	heat shock protein 85, putative	0.0191	0.0175	0.0175
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0124	0.005	0.5
Echinococcus granulosus	Protein patched homolog 1	0.2234	0.401	0.4001
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.5427	1	1
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.0253	0.0292	1
Trypanosoma brucei	heat shock protein, putative	0.0191	0.0175	0.0175
Plasmodium vivax	DNA gyrase subunit B, putative	0.0411	0.0589	1
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.2546	0.4595	1
Trypanosoma brucei	heat shock protein, putative	0.0191	0.0175	0.0175
Wolbachia endosymbiont of Brugia malayi	DNA gyrase, topoisomerase II, B subunit, GyrB	0.0411	0.0589	1
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0014	0.0014
Leishmania major	heat shock protein 83-1	0.0191	0.0175	0.0175
Schistosoma mansoni	endoplasmin	0.0191	0.0175	0.0162
Schistosoma mansoni	endoplasmin	0.0191	0.0175	0.0162
Echinococcus granulosus	heat shock protein 90	0.0191	0.0175	0.0162
Trypanosoma brucei	heat shock protein, putative	0.0191	0.0175	0.0175
Echinococcus multilocularis	protein dispatched 1	0.2234	0.401	0.4001
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.2546	0.4595	1
Leishmania major	heat shock protein 83-1	0.0191	0.0175	0.0175
Plasmodium falciparum	DNA topoisomerase 2	0.0124	0.005	0.0085
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.2234	0.401	0.401
Toxoplasma gondii	heat shock protein 90, putative	0.0191	0.0175	0.5173
Leishmania major	heat shock protein 83-1	0.0191	0.0175	0.0175
Leishmania major	heat shock protein 83-1	0.0191	0.0175	0.0175
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.5427	1	1
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.5427	1	1
Trypanosoma cruzi	Heat shock protein 83, putative	0.0191	0.0175	0.0175
Echinococcus multilocularis	endoplasmin	0.0142	0.0085	0.0071
Leishmania major	heat shock protein 83-1	0.0191	0.0175	0.0175
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0142	0.0085	0.0085
Loa Loa (eye worm)	endoplasmin	0.0191	0.0175	0.0175
Trypanosoma brucei	DNA topoisomerase ii	0.0253	0.0292	0.0292
Plasmodium falciparum	heat shock protein 90	0.0191	0.0175	0.2389
Trypanosoma brucei	heat shock protein, putative	0.0191	0.0175	0.0175
Treponema pallidum	DNA gyrase, subunit B (gyrB)	0.0411	0.0589	1
Leishmania major	heat shock protein 83-1	0.0191	0.0175	0.0175
Echinococcus multilocularis	heat shock protein 90	0.0142	0.0085	0.0071
Trichomonas vaginalis	heat shock protein, putative	0.0142	0.0085	0.0087
Echinococcus multilocularis	heat shock protein 90	0.0191	0.0175	0.0162
Trypanosoma cruzi	heat shock protein 90, putative	0.0191	0.0175	0.0175
Leishmania major	heat shock protein 83-1	0.0191	0.0175	0.0175
Brugia malayi	Endoplasmin precursor	0.0191	0.0175	0.0126
Echinococcus granulosus	heat shock protein 90	0.0142	0.0085	0.0071
Toxoplasma gondii	heat shock protein HSP90	0.0191	0.0175	0.5173
Leishmania major	heat shock protein 83-1	0.0191	0.0175	0.0175
Brugia malayi	Serotonin receptor	0.0364	0.0501	0.0454
Schistosoma mansoni	heat shock protein	0.0191	0.0175	0.0162
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.2546	0.4595	1
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.5427	1	1
Trypanosoma brucei	heat shock protein, putative	0.0191	0.0175	0.0175
Schistosoma mansoni	DNA topoisomerase II	0.0124	0.005	0.0036
Trypanosoma cruzi	heat shock protein 90, putative	0.0117	0.0038	0.0038
Echinococcus granulosus	heat shock protein	0.0191	0.0175	0.0162
Chlamydia trachomatis	DNA gyrase subunit B	0.0411	0.0589	1
Brugia malayi	heat shock protein 90	0.0191	0.0175	0.0126
Echinococcus multilocularis	DNA topoisomerase 2 alpha	0.0124	0.005	0.0036
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.5427	1	1
Leishmania major	heat shock protein 83-1	0.0191	0.0175	0.0175
Trypanosoma brucei	heat shock protein 90, putative	0.0191	0.0175	0.0175
Leishmania major	heat shock protein 83-1	0.0191	0.0175	0.0175
Leishmania major	heat shock protein 83-1	0.0191	0.0175	0.0175
Brugia malayi	CHE-14 protein	0.2234	0.401	0.3979
Trichomonas vaginalis	heat shock protein, putative	0.0142	0.0085	0.0087
Mycobacterium tuberculosis	DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase)	0.0411	0.0589	1
Trichomonas vaginalis	heat shock protein, putative	0.0142	0.0085	0.0087
Leishmania major	mitochondrial DNA topoisomerase II	0.0253	0.0292	0.0292
Onchocerca volvulus	Putative DNA topoisomerase 2, mitochondrial	0.0124	0.005	0.5
Plasmodium vivax	heat shock protein 86, putative	0.0191	0.0175	0.2324
Leishmania major	heat shock protein 83-1	0.0191	0.0175	0.0175
Echinococcus granulosus	DNA topoisomerase 2 alpha	0.0124	0.005	0.0036
Trichomonas vaginalis	DNA topoisomerase II, putative	0.0124	0.005	0.001
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.0253	0.0292	0.0292
Echinococcus granulosus	endoplasmin	0.0142	0.0085	0.0071
Leishmania major	heat shock protein 83-1	0.0191	0.0175	0.0175
Entamoeba histolytica	heat shock protein 90, putative	0.0191	0.0175	1
Echinococcus multilocularis	heat shock protein	0.0191	0.0175	0.0162
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0124	0.005	0.5
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.0253	0.0292	0.0292
Trypanosoma brucei	heat shock protein, putative	0.0191	0.0175	0.0175
Trichomonas vaginalis	conserved hypothetical protein	0.2234	0.401	0.8714
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0191	0.0175	0.02
Trypanosoma cruzi	heat shock protein 85, putative	0.0142	0.0085	0.0085
Trypanosoma brucei	Heat shock protein 83, putative	0.0191	0.0175	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0014	0.0014
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.5427	1	1

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

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Bibliographic References

No literature references available for this target.

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Detailed information for compound 888780