TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 347.432 | Formula: C17H21N3O3S
H donors: 1 H acceptors: 2 LogP: 1.69 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)c1csc(n1)NC(=O)CCN1CCOCC1
InChi: 1S/C17H21N3O3S/c1-22-14-4-2-13(3-5-14)15-12-24-17(18-15)19-16(21)6-7-20-8-10-23-11-9-20/h2-5,12H,6-11H2,1H3,(H,18,19,21)
InChiKey: IIEXYMJNNXQDKE-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	acetylcholinesterase	0.0036	0.0576	0.0576
Echinococcus multilocularis	para nitrobenzyl esterase	0.0036	0.0576	0.0576
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0576	0.0576
Echinococcus multilocularis	geminin	0.0171	0.5212	0.5212
Schistosoma mansoni	ran	0.0021	0.0084	0.0084
Trichomonas vaginalis	glutaminase, putative	0.0275	0.8808	1
Entamoeba histolytica	hypothetical protein	0.0024	0.0158	1
Loa Loa (eye worm)	carboxylesterase	0.0036	0.0576	0.0576
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0	0.5
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0021	0.0084	0.2408
Plasmodium falciparum	importin beta, putative	0.0029	0.0347	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0059	0.1384	0.1384
Loa Loa (eye worm)	glutaminase 2	0.0275	0.8808	0.8808
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0049	0.1018	0.1156
Echinococcus multilocularis	survival motor neuron protein 1	0.0238	0.7531	0.7531
Schistosoma mansoni	importin beta-1	0.0029	0.0347	0.0347
Schistosoma mansoni	hypothetical protein	0.0049	0.1018	0.1018
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0036	0.0576	0.0576
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0036	0.0576	0.0576
Brugia malayi	Carboxylesterase family protein	0.0036	0.0576	0.0654
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.0347	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0158	0.018
Echinococcus multilocularis	neuroligin	0.0036	0.0576	0.0576
Echinococcus multilocularis	acetylcholinesterase	0.0211	0.661	0.661
Brugia malayi	jmjC domain containing protein	0.0059	0.1384	0.1572
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0158	0.018
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0021	0.0084	0.0095
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0021	0.0084	0.2408
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0347	0.0347
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0	0.5
Schistosoma mansoni	hypothetical protein	0.031	1	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0059	0.1384	0.1384
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0036	0.0576	1
Echinococcus multilocularis	acetylcholinesterase	0.0211	0.661	0.661
Brugia malayi	Carboxylesterase family protein	0.0036	0.0576	0.0654
Echinococcus granulosus	BC026374 protein S09 family	0.0036	0.0576	0.0576
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0576	0.0576
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0021	0.0084	0.2408
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0059	0.1384	0.1384
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0021	0.0084	1
Schistosoma mansoni	jumonji domain containing protein	0.0059	0.1384	0.1384
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0024	0.0158	1
Trichomonas vaginalis	ran, putative	0.0021	0.0084	0.0095
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.0347	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0036	0.0576	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0059	0.1384	0.1384
Leishmania major	GTP-binding protein, putative	0.0021	0.0084	0.5279
Schistosoma mansoni	hypothetical protein	0.0171	0.5212	0.5212
Schistosoma mansoni	ran	0.0021	0.0084	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0211	0.661	0.661
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0021	0.0084	0.0084
Brugia malayi	hypothetical protein	0.0036	0.0576	0.0654
Echinococcus granulosus	carboxylesterase 5A	0.0211	0.661	0.661
Schistosoma mansoni	hypothetical protein	0.0171	0.5212	0.5212
Brugia malayi	Carboxylesterase family protein	0.0036	0.0576	0.0654
Echinococcus granulosus	importin subunit beta 1	0.0029	0.0347	0.0347
Echinococcus multilocularis	importin subunit beta 1	0.0029	0.0347	0.0347
Entamoeba histolytica	Ran family GTPase	0.0021	0.0084	0.5279
Brugia malayi	Carboxylesterase family protein	0.0036	0.0576	0.0654
Schistosoma mansoni	survival motor neuron protein	0.0049	0.1018	0.1018
Trichomonas vaginalis	importin beta-1, putative	0.0024	0.0158	0.018
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0237	0.7486	0.7486
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0021	0.0084	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0576	0.0576
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.031	1	1
Brugia malayi	follicle stimulating hormone receptor	0.0237	0.7486	0.85
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0576	0.0576
Trichomonas vaginalis	spcc417.12 protein, putative	0.0036	0.0576	0.0654
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0036	0.0576	0.0576
Plasmodium vivax	importin-beta 2, putative	0.0029	0.0347	1
Toxoplasma gondii	HEAT repeat-containing protein	0.0029	0.0347	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0576	0.0576
Schistosoma mansoni	glutaminase	0.0275	0.8808	0.8808
Loa Loa (eye worm)	carboxylesterase	0.0211	0.661	0.661
Mycobacterium ulcerans	carboxylesterase, LipT	0.0036	0.0576	0.0654
Brugia malayi	Carboxylesterase family protein	0.0211	0.661	0.7505
Echinococcus granulosus	survival motor neuron protein 1	0.0238	0.7531	0.7531
Loa Loa (eye worm)	hypothetical protein	0.0211	0.661	0.661
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0036	0.0576	0.0576
Mycobacterium ulcerans	glutaminase	0.0275	0.8808	1
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0021	0.0084	0.5279
Brugia malayi	Carboxylesterase family protein	0.0211	0.661	0.7505
Loa Loa (eye worm)	carboxylesterase	0.0036	0.0576	0.0576
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0036	0.0576	0.0576
Leishmania major	importin beta-1 subunit, putative	0.0024	0.0158	1
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0021	0.0084	0.5279
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0576	0.0576
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0059	0.1384	0.1384
Echinococcus multilocularis	snurportin 1	0.031	1	1
Brugia malayi	glutaminase DH11.1	0.0275	0.8808	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0036	0.0576	0.0576
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0036	0.0576	0.0576
Echinococcus granulosus	neuroligin	0.0036	0.0576	0.0576
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0021	0.0084	0.2408
Brugia malayi	jmjC domain containing protein	0.0059	0.1384	0.1572
Brugia malayi	Importin beta-1 subunit	0.0029	0.0347	0.0394
Echinococcus granulosus	acetylcholinesterase	0.0211	0.661	0.661
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0211	0.661	0.661
Brugia malayi	hypothetical protein	0.0238	0.7531	0.8551
Echinococcus granulosus	para nitrobenzyl esterase	0.0036	0.0576	0.0576
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0576	0.0576
Schistosoma mansoni	BC026374 protein (S09 family)	0.0036	0.0576	0.0576
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0036	0.0576	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0036	0.0576	0.0654
Echinococcus granulosus	geminin	0.0171	0.5212	0.5212
Onchocerca volvulus		0.0049	0.1018	1
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0021	0.0084	0.0084
Echinococcus multilocularis	lysine specific demethylase 5A	0.0059	0.1384	0.1384
Brugia malayi	RNA, U transporter 1	0.0083	0.2186	0.2482
Loa Loa (eye worm)	hypothetical protein	0.0238	0.7531	0.7531
Loa Loa (eye worm)	glutaminase	0.0275	0.8808	0.8808
Echinococcus granulosus	lysine specific demethylase 5A	0.0059	0.1384	0.1384
Echinococcus granulosus	acetylcholinesterase	0.0211	0.661	0.661
Loa Loa (eye worm)	acetylcholinesterase 1	0.0211	0.661	0.661
Schistosoma mansoni	gliotactin	0.0036	0.0576	0.0576
Echinococcus multilocularis	carboxylesterase 5A	0.0211	0.661	0.661

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: CHEMBL471569

Bibliographic References

No literature references available for this target.

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Detailed information for compound 976756