TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 429.528 | Formula: C20H31NO7S
H donors: 1 H acceptors: 3 LogP: 2.06 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: O=S1(=O)CC[N+](CC1)([O-])C1CCC2(CC1)OOC1(OO2)C2CC3CC1CC(C2)C3
InChi: 1S/C20H31NO7S/c22-21(5-7-29(23,24)8-6-21)18-1-3-19(4-2-18)25-27-20(28-26-19)16-10-14-9-15(12-16)13-17(20)11-14/h14-18H,1-13H2
InChiKey: SZVXYHILWGHLLZ-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
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0252	0.2149	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0815	0.872	1
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0106	0.0443	0.1763
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0107	0.0457	0.1829
Plasmodium falciparum	multidrug resistance protein 1	0.0107	0.0457	0.2126
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0107	0.0457	0.1829
Plasmodium falciparum	plasmepsin II	0.0252	0.2149	1
Schistosoma mansoni	multidrug resistance protein	0.0107	0.0457	0.0524
Trichomonas vaginalis	ABC transporter, putative	0.0107	0.0457	0.1829
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0107	0.0457	0.1829
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0107	0.0457	0.5
Plasmodium falciparum	plasmepsin IX	0.0148	0.0932	0.4339
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0107	0.0457	0.1829
Toxoplasma gondii	aspartyl protease ASP1	0.0252	0.2149	1
Trypanosoma brucei	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0475	0.4744	0.5
Plasmodium vivax	aspartyl protease, putative	0.0148	0.0932	0.4339
Plasmodium falciparum	plasmepsin IV	0.0252	0.2149	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0107	0.0457	0.1829
Trichomonas vaginalis	taga, putative	0.0107	0.0457	0.1829
Trichomonas vaginalis	ABC transporter, putative	0.0107	0.0457	0.1829
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0107	0.0457	0.1829
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0107	0.0457	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0107	0.0457	0.1829
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0107	0.0457	0.1829
Trichomonas vaginalis	ABC transporter, putative	0.0107	0.0457	0.1829
Onchocerca volvulus		0.0107	0.0457	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0107	0.0457	0.1829
Brugia malayi	multidrug resistance protein 3	0.0107	0.0457	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0107	0.0457	0.1829
Plasmodium vivax	aspartyl proteinase, putative	0.0252	0.2149	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0107	0.0457	0.1829
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0107	0.0457	0.1829
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0107	0.0457	0.1829
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0107	0.0457	0.1829
Brugia malayi	ABC transporter family protein	0.0107	0.0457	1
Loa Loa (eye worm)	hypothetical protein	0.0107	0.0457	0.2126
Trichomonas vaginalis	abcb9, putative	0.0107	0.0457	0.1829
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0107	0.0457	0.1829
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0107	0.0457	0.2126
Echinococcus multilocularis	multidrug resistance protein 1	0.0107	0.0457	0.1829
Trichomonas vaginalis	ABC transporter, putative	0.0107	0.0457	0.1829
Trichomonas vaginalis	abcb9, putative	0.0107	0.0457	0.1829
Schistosoma mansoni	smdr2	0.0107	0.0457	0.0524
Trypanosoma brucei	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0475	0.4744	0.5
Plasmodium falciparum	plasmepsin VI	0.0252	0.2149	1
Loa Loa (eye worm)	hypothetical protein	0.0252	0.2149	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0815	0.872	1
Toxoplasma gondii	aspartyl protease ASP3	0.0148	0.0932	0.4339
Schistosoma mansoni	multidrug resistance protein	0.0107	0.0457	0.0524
Echinococcus multilocularis	ATP binding cassette sub family B	0.0106	0.0443	0.1763
Plasmodium falciparum	plasmepsin I	0.0252	0.2149	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0107	0.0457	0.1829
Echinococcus granulosus	multidrug resistance protein 1	0.0107	0.0457	0.1829
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0107	0.0457	0.1829
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0107	0.0457	0.1829
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0252	0.2149	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0107	0.0457	0.1829
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0443	0.2062
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0107	0.0457	0.1829
Trypanosoma cruzi	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0475	0.4744	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0107	0.0457	0.1829
Plasmodium vivax	aspartyl protease, putative	0.0148	0.0932	0.4339
Schistosoma mansoni	multidrug resistance protein	0.0107	0.0457	0.0524
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0107	0.0457	0.1829
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0107	0.0457	0.1829
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0107	0.0457	0.1829
Plasmodium vivax	plasmepsin IV, putative	0.0252	0.2149	1
Loa Loa (eye worm)	multidrug resistance protein 3	0.0107	0.0457	0.2126
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0252	0.2149	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0107	0.0457	0.1829
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0107	0.0457	0.1829
Leishmania major	phosphatidylcholine:ceramide cholinephosphotransferase 2	0.0475	0.4744	1
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0252	0.2149	1
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0107	0.0457	0.2126
Trichomonas vaginalis	abcb9, putative	0.0107	0.0457	0.1829
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0107	0.0457	0.1829
Loa Loa (eye worm)	hypothetical protein	0.0107	0.0457	0.2126
Plasmodium vivax	multidrug resistance protein 1, putative	0.0107	0.0457	0.2126
Plasmodium falciparum	plasmepsin X	0.0148	0.0932	0.4339
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0252	0.2149	0.2464
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0107	0.0457	0.1829
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0107	0.0457	0.1829
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0107	0.0457	0.1829
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0107	0.0457	0.2126
Echinococcus granulosus	multidrug resistance protein 1	0.0107	0.0457	0.1829
Echinococcus granulosus	multidrug resistance protein 1	0.0107	0.0457	0.1829
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0107	0.0457	0.1829
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0252	0.2149	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0107	0.0457	0.1829
Trypanosoma cruzi	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0475	0.4744	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 2.5 nM	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 infected in human erythrocytes assessed as [3H]hypoxanthine incorporation after 48 hrs by betaplate liquid scintillation counting analysis	ChEMBL.	No reference
IC50 (functional)	= 3.7 nM	Antiplasmodial activity against Plasmodium falciparum 3D7 infected in human erythrocytes assessed as [3H]hypoxanthine incorporation after 48 hrs by betaplate liquid scintillation counting analysis	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum

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: CHEMBL3218237

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1848411