TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 455.527 | Formula: C23H25N3O5S
H donors: 0 H acceptors: 4 LogP: 1.33 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1C(=O)N1CCN(CC1)S(=O)(=O)c1cc2CCC(=O)N3c2c(c1)CC3
InChi: 1S/C23H25N3O5S/c1-31-20-5-3-2-4-19(20)23(28)24-10-12-25(13-11-24)32(29,30)18-14-16-6-7-21(27)26-9-8-17(15-18)22(16)26/h2-5,14-15H,6-13H2,1H3
InChiKey: HCQHUGLUOJNUCQ-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
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0098	0.1001	0.1001
Loa Loa (eye worm)	carboxylesterase	0.0098	0.1001	0.1001
Loa Loa (eye worm)	hypothetical protein	0.0098	0.1001	0.1001
Schistosoma mansoni	calcium-activated potassium channel	0.045	0.7579	0.7579
Loa Loa (eye worm)	choline/ethanolamine kinase	0.0353	0.5768	0.5768
Loa Loa (eye worm)	hypothetical protein	0.0098	0.1001	0.1001
Plasmodium vivax	choline kinase, putative	0.0353	0.5768	0.5
Brugia malayi	Choline/ethanolamine kinase family protein	0.0353	0.5768	0.5768
Echinococcus multilocularis	small conductance calcium activated potassium	0.0569	0.9806	0.9806
Brugia malayi	Carboxylesterase family protein	0.0098	0.1001	0.1001
Loa Loa (eye worm)	hypothetical protein	0.058	1	1
Echinococcus multilocularis	neuroligin	0.0098	0.1001	0.1001
Trichomonas vaginalis	set domain proteins, putative	0.023	0.3462	1
Brugia malayi	Carboxylesterase family protein	0.0098	0.1001	0.1001
Loa Loa (eye worm)	carboxylesterase	0.058	1	1
Schistosoma mansoni	acetylcholinesterase	0.0098	0.1001	0.1001
Echinococcus multilocularis	carboxylesterase 5A	0.058	1	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0098	0.1001	0.1001
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0098	0.1001	0.1001
Echinococcus granulosus	acetylcholinesterase	0.058	1	1
Plasmodium falciparum	choline kinase	0.0353	0.5768	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.058	1	1
Echinococcus granulosus	acetylcholinesterase	0.058	1	1
Schistosoma mansoni	gliotactin	0.0098	0.1001	0.1001
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0098	0.1001	0.1001
Brugia malayi	Carboxylesterase family protein	0.0098	0.1001	0.1001
Loa Loa (eye worm)	acetylcholinesterase 1	0.058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0098	0.1001	0.1001
Toxoplasma gondii	phosphotransferase enzyme family protein	0.0353	0.5768	0.5
Echinococcus granulosus	para nitrobenzyl esterase	0.0098	0.1001	0.1001
Loa Loa (eye worm)	hypothetical protein	0.058	1	1
Schistosoma mansoni	calcium-activated potassium channel	0.0569	0.9806	0.9806
Loa Loa (eye worm)	hypothetical protein	0.0098	0.1001	0.1001
Echinococcus granulosus	neuroligin	0.0098	0.1001	0.1001
Brugia malayi	Pre-SET motif family protein	0.0202	0.2942	0.2942
Loa Loa (eye worm)	hypothetical protein	0.0098	0.1001	0.1001
Echinococcus granulosus	BC026374 protein S09 family	0.0098	0.1001	0.1001
Echinococcus multilocularis	acetylcholinesterase	0.058	1	1
Schistosoma mansoni	hypothetical protein	0.0569	0.9806	0.9806
Brugia malayi	hypothetical protein	0.0098	0.1001	0.1001
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0098	0.1001	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0098	0.1001	0.1001
Echinococcus multilocularis	acetylcholinesterase	0.058	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0098	0.1001	0.5
Loa Loa (eye worm)	hypothetical protein	0.0098	0.1001	0.1001
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0968	0.0968
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0098	0.1001	0.1001
Mycobacterium ulcerans	carboxylesterase, LipT	0.0098	0.1001	0.5
Echinococcus granulosus	choline:ethanolamine kinase	0.0353	0.5768	0.5768
Loa Loa (eye worm)	carboxylesterase	0.0098	0.1001	0.1001
Loa Loa (eye worm)	hypothetical protein	0.0213	0.3148	0.3148
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0202	0.2942	0.2942
Loa Loa (eye worm)	hypothetical protein	0.0569	0.9806	0.9806
Echinococcus granulosus	carboxylesterase 5A	0.058	1	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0098	0.1001	0.1001
Onchocerca volvulus		0.023	0.3462	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0098	0.1001	0.5
Schistosoma mansoni	BC026374 protein (S09 family)	0.0098	0.1001	0.1001
Loa Loa (eye worm)	hypothetical protein	0.0237	0.3602	0.3602
Echinococcus granulosus	small conductance calcium activated potassium	0.0569	0.9806	0.9806
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0098	0.1001	0.1001
Brugia malayi	Carboxylesterase family protein	0.058	1	1
Brugia malayi	Carboxylesterase family protein	0.0098	0.1001	0.1001
Loa Loa (eye worm)	hypothetical protein	0.0098	0.1001	0.1001
Echinococcus multilocularis	choline:ethanolamine kinase	0.0353	0.5768	0.5768

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 691470