TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 489.694 | Formula: C25H35N3O3S2
H donors: 0 H acceptors: 3 LogP: 3.6 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)Cc1csc(n1)C)Cc1cccc(c1)OC)C
InChi: 1S/C25H35N3O3S2/c1-18-26-21(17-33-18)16-25(30)28-11-8-20(9-12-28)23(27(2)24(29)10-13-32-4)15-19-6-5-7-22(14-19)31-3/h5-7,14,17,20,23H,8-13,15-16H2,1-4H3
InChiKey: NBYZVCZRJTWDJC-UHFFFAOYSA-N

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
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.002	0.0119
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.001	0.0019	0.0019
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.002	0.0119
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.002	0.0119
Onchocerca volvulus		0.0267	0.1652	1
Echinococcus multilocularis	neuroligin	0.0267	0.1652	0.1652
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.002	0.002
Plasmodium vivax	multidrug resistance protein 1, putative	0.001	0.002	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.002	0.0119
Brugia malayi	Carboxylesterase family protein	0.0267	0.1652	0.1636
Loa Loa (eye worm)	hypothetical protein	0.001	0.002	0.0001
Brugia malayi	Carboxylesterase family protein	0.1578	1	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0267	0.1652	0.1636
Loa Loa (eye worm)	hypothetical protein	0.0267	0.1652	0.1636
Entamoeba histolytica	P-glycoprotein-2, putative	0.001	0.002	0.5
Loa Loa (eye worm)	hypothetical protein	0.1578	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1578	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.002	0.0119
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.002	0.0119
Loa Loa (eye worm)	acetylcholinesterase 1	0.1578	1	1
Brugia malayi	Carboxylesterase family protein	0.0267	0.1652	0.1636
Onchocerca volvulus		0.0267	0.1652	1
Echinococcus multilocularis	multidrug resistance protein 1	0.001	0.002	0.002
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.002	0.002
Schistosoma mansoni	acetylcholinesterase	0.0267	0.1652	0.1636
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.002	0.0119
Schistosoma mansoni	BC026374 protein (S09 family)	0.0267	0.1652	0.1636
Loa Loa (eye worm)	hypothetical protein	0.0267	0.1652	0.1636
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.001	0.002	0.0119
Schistosoma mansoni	gliotactin	0.0267	0.1652	0.1636
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.002	0.0119
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.001	0.002	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.1578	1	1
Entamoeba histolytica	P-glycoprotein-1	0.001	0.002	0.5
Loa Loa (eye worm)	hypothetical protein	0.0267	0.1652	0.1636
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0267	0.1652	1
Entamoeba histolytica	P-glyco protein 6, putative	0.001	0.002	0.5
Trichomonas vaginalis	ABC transporter, putative	0.001	0.002	0.0119
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.001	0.002	0.0119
Echinococcus multilocularis	multidrug resistance protein 1	0.001	0.002	0.002
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.001	0.002	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0267	0.1652	0.1636
Loa Loa (eye worm)	carboxylesterase	0.1578	1	1
Plasmodium falciparum	multidrug resistance protein 1	0.001	0.002	0.5
Entamoeba histolytica	P-glycoprotein-5	0.001	0.002	0.5
Loa Loa (eye worm)	multidrug resistance protein 3	0.001	0.002	0.0001
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0267	0.1652	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.002	0.0119
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.002	0.002
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0267	0.1652	0.1652
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.002	0.0119
Mycobacterium ulcerans	carboxylesterase, LipT	0.0267	0.1652	0.5
Echinococcus granulosus	neuroligin	0.0267	0.1652	0.1652
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.002	0.002
Echinococcus multilocularis	acetylcholinesterase	0.1578	1	1
Brugia malayi	Carboxylesterase family protein	0.0267	0.1652	0.1636
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0267	0.1652	0.1652
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.002	0.002
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0267	0.1652	0.1636
Loa Loa (eye worm)	carboxylesterase	0.0267	0.1652	0.1636
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0267	0.1652	1
Echinococcus multilocularis	acetylcholinesterase	0.1578	1	1
Echinococcus granulosus	acetylcholinesterase	0.1578	1	1
Loa Loa (eye worm)	carboxylesterase	0.0267	0.1652	0.1636
Trichomonas vaginalis	abcb9, putative	0.001	0.002	0.0119
Echinococcus multilocularis	para nitrobenzyl esterase	0.0267	0.1652	0.1652
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.002	0.0119
Brugia malayi	Carboxylesterase family protein	0.0267	0.1652	0.1636
Leishmania major	p-glycoprotein	0.001	0.002	0.5
Echinococcus granulosus	acetylcholinesterase	0.1578	1	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.001	0.0019	0.0019
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.002	0.002
Trichomonas vaginalis	spcc417.12 protein, putative	0.0267	0.1652	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.002	0.002
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.002	0.0119
Trichomonas vaginalis	ABC transporter, putative	0.001	0.002	0.0119
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.001	0.002	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0267	0.1652	0.1636
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.002	0.0119
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.002	0.0119
Trichomonas vaginalis	taga, putative	0.001	0.002	0.0119
Loa Loa (eye worm)	hypothetical protein	0.0267	0.1652	0.1636
Loa Loa (eye worm)	hypothetical protein	0.0267	0.1652	0.1636
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.001	0.002	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.002	0.002
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.002	0.002
Entamoeba histolytica	P-glycoprotein-2	0.001	0.002	0.5
Trichomonas vaginalis	ABC transporter, putative	0.001	0.002	0.0119
Trichomonas vaginalis	abcb9, putative	0.001	0.002	0.0119
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.002	0.0119
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0267	0.1652	1
Entamoeba histolytica	P-glycoprotein-2	0.001	0.002	0.5
Echinococcus granulosus	para nitrobenzyl esterase	0.0267	0.1652	0.1652
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.002	0.0119
Entamoeba histolytica	P-glycoprotein 5, putative	0.001	0.002	0.5
Trichomonas vaginalis	abcb9, putative	0.001	0.002	0.0119
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.002	0.002
Brugia malayi	hypothetical protein	0.0267	0.1652	0.1636
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.001	0.002	0.5
Loa Loa (eye worm)	hypothetical protein	0.0267	0.1652	0.1636
Echinococcus granulosus	carboxylesterase 5A	0.1578	1	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.002	0.002
Loa Loa (eye worm)	hypothetical protein	0.1578	1	1
Trichomonas vaginalis	ABC transporter, putative	0.001	0.002	0.0119
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.002	0.002
Onchocerca volvulus		0.0267	0.1652	1
Onchocerca volvulus		0.0267	0.1652	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.002	0.0119
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.002	0.0119
Loa Loa (eye worm)	hypothetical protein	0.001	0.002	0.0001
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0267	0.1652	0.1636
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.002	0.0119
Onchocerca volvulus		0.0267	0.1652	1
Echinococcus granulosus	BC026374 protein S09 family	0.0267	0.1652	0.1652
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0267	0.1652	0.1652
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.002	0.0119

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

Search by Saint Jude

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 821060