TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 895 | Formula: C36H46O18S4
H donors: 0 H acceptors: 8 LogP: 2.12 Rotable bonds: 26
Rule of 5 violations (Lipinski): 2
SMILES: CC(=O)OC[C@H]1O[C@@H](SSCc2ccc(cc2)CSS[C@@H]2O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChi: 1S/C36H46O18S4/c1-17(37)45-13-27-29(47-19(3)39)31(49-21(5)41)33(51-23(7)43)35(53-27)57-55-15-25-9-11-26(12-10-25)16-56-58-36-34(52-24(8)44)32(50-22(6)42)30(48-20(4)40)28(54-36)14-46-18(2)38/h9-12,27-36H,13-16H2,1-8H3/t27-,28-,29+,30+,31+,32+,33-,34-,35+,36+/m1/s1
InChiKey: RGDWIIRWWONNGA-BPHOTFDVSA-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
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0261	0.3061	0.3061
Trypanosoma cruzi	heat shock protein 85, putative	0.0241	0.2772	0.7443
Trichomonas vaginalis	heat shock protein, putative	0.0303	0.3678	0.3591
Loa Loa (eye worm)	hypothetical protein	0.0261	0.3061	0.3061
Entamoeba histolytica	heat shock protein 90, putative	0.0303	0.3678	1
Schistosoma mansoni	hypothetical protein	0.0734	1	1
Toxoplasma gondii	Hsp90 domain-containing protein	0.0124	0.1052	0.0929
Trichomonas vaginalis	heat shock protein, putative	0.0241	0.2772	0.2673
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0062	0.0135	0.0135
Schistosoma mansoni	heat shock protein	0.0303	0.3678	0.3678
Echinococcus multilocularis	ring and YY1 binding protein	0.0261	0.3061	0.3061
Echinococcus granulosus	geminin	0.0199	0.2147	0.2147
Plasmodium vivax	endoplasmin, putative	0.0303	0.3678	0.3591
Giardia lamblia	Grp94/Hsp90	0.0241	0.2772	0.7443
Brugia malayi	DNA topoisomerase II, alpha isozyme	0.0062	0.0135	0.0135
Brugia malayi	Endoplasmin precursor	0.0303	0.3678	0.3678
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0135	0.0135
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0104	0.0753	0.0753
Echinococcus multilocularis	geminin	0.0199	0.2147	0.2147
Schistosoma mansoni	hypothetical protein	0.0199	0.2147	0.2147
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0135	0.0135
Schistosoma mansoni	hypothetical protein	0.0199	0.2147	0.2147
Onchocerca volvulus		0.0261	0.3061	0.2965
Schistosoma mansoni	fusion	0.0261	0.3061	0.3061
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0241	0.2772	1
Brugia malayi	DNA gyrase/topoisomerase IV, A subunit family protein	0.0062	0.0135	0.0135
Leishmania major	heat shock protein 83-1	0.0303	0.3678	1
Schistosoma mansoni	transcription factor LCR-F1	0.0082	0.0428	0.0428
Entamoeba histolytica	hypothetical protein	0.0082	0.0428	0.0825
Entamoeba histolytica	heat shock protein 90, putative	0.0303	0.3678	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0734	1	1
Onchocerca volvulus		0.0261	0.3061	0.2965
Schistosoma mansoni	hypothetical protein	0.0113	0.0894	0.0894
Leishmania major	heat shock protein 83-1	0.0303	0.3678	1
Brugia malayi	MH2 domain containing protein	0.0271	0.3206	0.3206
Entamoeba histolytica	90 kDa heat shock protein, putative	0.0124	0.1052	0.2588
Echinococcus granulosus	zinc finger protein Ran binding	0.0261	0.3061	0.3061
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0082	0.0428	0.0428
Leishmania major	heat shock protein, putative	0.0124	0.1052	0.2588
Trypanosoma brucei	heat shock protein, putative	0.0303	0.3678	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0261	0.3061	0.8257
Leishmania major	hypothetical protein, conserved	0.0261	0.3061	0.8257
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0241	0.2772	1
Trypanosoma brucei	heat shock protein, putative	0.0303	0.3678	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0734	1	1
Brugia malayi	Hsp90 protein	0.0124	0.1052	0.1052
Echinococcus granulosus	endoplasmin	0.0241	0.2772	0.2772
Trypanosoma cruzi	Heat shock protein 83, putative	0.0303	0.3678	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0734	1	1
Brugia malayi	SWIB/MDM2 domain containing protein	0.0734	1	1
Plasmodium vivax	heat shock protein, putative	0.0124	0.1052	0.0929
Trichomonas vaginalis	conserved hypothetical protein	0.0734	1	1
Trypanosoma brucei	heat shock protein 90, putative	0.0303	0.3678	1
Loa Loa (eye worm)	heat shock protein 75	0.0124	0.1052	0.1052
Trichomonas vaginalis	heat shock protein, putative	0.0241	0.2772	0.2673
Schistosoma mansoni	zinc finger protein	0.0261	0.3061	0.3061
Loa Loa (eye worm)	endoplasmin	0.0303	0.3678	0.3678
Schistosoma mansoni	endoplasmin	0.0303	0.3678	0.3678
Trypanosoma brucei	heat shock protein 84, putative	0.0124	0.1052	0.2588
Echinococcus granulosus	ring and YY1 binding protein	0.0261	0.3061	0.3061
Leishmania major	heat shock protein 83-1	0.0303	0.3678	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0261	0.3061	0.3061
Brugia malayi	brahma associated protein 60 kDa	0.0734	1	1
Plasmodium falciparum	heat shock protein 90, putative	0.0124	0.1052	0.0929
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0303	0.3678	1
Plasmodium vivax	heat shock protein 90, putative	0.0124	0.1052	0.0929
Plasmodium falciparum	heat shock protein 90, putative	0.0124	0.1052	0.0929
Leishmania major	heat shock protein 83-1	0.0303	0.3678	1
Treponema pallidum	heat shock protein 90	0.0241	0.2772	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.0261	0.3061	0.8257
Entamoeba histolytica	hypothetical protein	0.0082	0.0428	0.0825
Echinococcus granulosus	DNA topoisomerase 2 alpha	0.0062	0.0135	0.0135
Echinococcus multilocularis	SWI:SNF matrix associated	0.0734	1	1
Leishmania major	hypothetical protein, conserved	0.0261	0.3061	0.8257
Trypanosoma brucei	heat shock protein, putative	0.0303	0.3678	1
Loa Loa (eye worm)	heat shock protein 90	0.0303	0.3678	0.3678
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0135	0.0135
Brugia malayi	kinase, mitochondrial precursor	0.0062	0.0135	0.0135
Leishmania major	heat shock protein 83-1	0.0303	0.3678	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0104	0.0753	0.0753
Schistosoma mansoni	hypothetical protein	0.0261	0.3061	0.3061
Schistosoma mansoni	endoplasmin	0.0303	0.3678	0.3678
Loa Loa (eye worm)	MH2 domain-containing protein	0.0271	0.3206	0.3206
Brugia malayi	Probable DNA topoisomerase II	0.0062	0.0135	0.0135
Trypanosoma brucei	heat shock protein, putative	0.0303	0.3678	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.0261	0.3061	0.8257
Schistosoma mansoni	TRABID protein (C64 family)	0.0261	0.3061	0.3061
Trypanosoma cruzi	heat shock protein 90, putative	0.0303	0.3678	1
Brugia malayi	heat shock protein 90	0.0303	0.3678	0.3678
Trypanosoma brucei	heat shock protein, putative	0.0303	0.3678	1
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0261	0.3061	0.3061
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0261	0.3061	0.8257
Schistosoma mansoni	brg-1 associated factor	0.0734	1	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0303	0.3678	1
Loa Loa (eye worm)	hypothetical protein	0.0261	0.3061	0.3061
Leishmania major	heat shock protein 83-1	0.0303	0.3678	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0104	0.0753	0.0753
Echinococcus multilocularis	heat shock protein	0.0303	0.3678	0.3678
Plasmodium falciparum	heat shock protein 90	0.0303	0.3678	0.3591
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0104	0.0753	0.0753
Leishmania major	heat shock protein 83-1	0.0303	0.3678	1
Loa Loa (eye worm)	TOPoisomerase family member	0.0062	0.0135	0.0135
Trichomonas vaginalis	heat shock protein, putative	0.0241	0.2772	0.2673
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0734	1	1
Leishmania major	heat shock protein 83-1	0.0303	0.3678	1
Schistosoma mansoni	pyruvate dehydrogenase	0.0062	0.0135	0.0135
Leishmania major	hypothetical protein, conserved	0.0261	0.3061	0.8257
Chlamydia trachomatis	SWIB complex protein	0.0734	1	1
Trichomonas vaginalis	heat shock protein, putative	0.0124	0.1052	0.0929
Mycobacterium ulcerans	heat shock protein 90	0.0241	0.2772	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0104	0.0753	0.0753
Schistosoma mansoni	hypothetical protein	0.0082	0.0428	0.0428
Toxoplasma gondii	heat shock protein 90, putative	0.0303	0.3678	0.3591
Trichomonas vaginalis	heat shock protein, putative	0.0186	0.1958	0.1848
Brugia malayi	latrophilin 2 splice variant baaae	0.0113	0.0894	0.0894
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0894	0.0894
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.0062	0.0135	0.0135
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0734	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0261	0.3061	0.8257
Trypanosoma brucei	heat shock protein, putative	0.0303	0.3678	1
Leishmania major	heat shock protein 83-1	0.0303	0.3678	1
Trypanosoma brucei	Heat shock protein 83, putative	0.0303	0.3678	1
Plasmodium falciparum	endoplasmin, putative	0.0186	0.1958	0.1848
Plasmodium vivax	hypothetical protein, conserved	0.0734	1	1
Echinococcus granulosus	heat shock protein 90	0.0303	0.3678	0.3678
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0062	0.0135	0.0135
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0104	0.0753	0.0753
Trypanosoma brucei	hypothetical protein, conserved	0.0261	0.3061	0.8257
Leishmania major	heat shock protein 83-1	0.0303	0.3678	1
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0124	0.1052	0.0929
Trypanosoma cruzi	hypothetical protein, conserved	0.0261	0.3061	0.8257
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0166	0.1665	0.1665
Echinococcus granulosus	Zinc finger RanBP2 type	0.0261	0.3061	0.3061
Echinococcus multilocularis	SWI:SNF matrix associated	0.0734	1	1
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0734	1	1
Trypanosoma brucei	heat shock protein, putative	0.0303	0.3678	1
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.0261	0.3061	0.2965
Echinococcus granulosus	SWI:SNF matrix associated	0.0734	1	1
Onchocerca volvulus		0.0734	1	1
Brugia malayi	hypothetical protein	0.0082	0.0428	0.0428
Leishmania major	heat shock protein 83-1	0.0303	0.3678	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0166	0.1665	0.1665
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0261	0.3061	0.3061
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.0124	0.1052	0.1052
Leishmania major	hypothetical protein, conserved	0.0261	0.3061	0.8257
Toxoplasma gondii	heat shock protein 75, putative	0.0124	0.1052	0.0929
Trypanosoma cruzi	heat shock protein 90, putative	0.0241	0.2772	0.7443
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.0124	0.1052	0.1052
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0166	0.1665	0.1665
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0261	0.3061	0.3061
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0261	0.3061	0.8257
Trypanosoma cruzi	heat shock protein 85, putative	0.0303	0.3678	1
Loa Loa (eye worm)	hypothetical protein	0.0261	0.3061	0.3061
Plasmodium falciparum	zinc finger Ran-binding domain-containing protein 2, putative	0.0261	0.3061	0.2965
Schistosoma mansoni	RNA binding protein	0.0261	0.3061	0.3061
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0734	1	1
Trypanosoma cruzi	heat shock protein, putative	0.0124	0.1052	0.2588
Toxoplasma gondii	ran binding protein	0.0261	0.3061	0.2965
Loa Loa (eye worm)	hypothetical protein	0.0261	0.3061	0.3061
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0261	0.3061	0.2965
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0104	0.0753	0.0753
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0734	1	1
Echinococcus multilocularis	zinc finger protein Ran binding	0.0261	0.3061	0.3061
Trypanosoma brucei	heat shock protein 90, putative	0.0303	0.3678	1
Schistosoma mansoni	hypothetical protein	0.0734	1	1
Leishmania major	hypothetical protein, conserved	0.0261	0.3061	0.8257
Schistosoma mansoni	heat shock protein	0.0303	0.3678	0.3678
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0082	0.0428	0.0428
Schistosoma mansoni	heat shock protein	0.0124	0.1052	0.1052
Schistosoma mansoni	hypothetical protein	0.0734	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0104	0.0753	0.0753
Trypanosoma cruzi	heat shock protein 90, putative	0.0179	0.1855	0.4855
Onchocerca volvulus		0.0261	0.3061	0.2965
Echinococcus multilocularis	endoplasmin	0.0241	0.2772	0.2772
Leishmania major	heat shock protein 83-1	0.0303	0.3678	1
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0734	1	1
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0241	0.2772	0.2772
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0241	0.2772	0.7443
Loa Loa (eye worm)	hypothetical protein	0.0166	0.1665	0.1665
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0261	0.3061	0.8257
Leishmania major	heat shock protein 83-1	0.0303	0.3678	1
Trypanosoma brucei	hypothetical protein, conserved	0.0261	0.3061	0.8257
Trichomonas vaginalis	endoplasmin, putative	0.0186	0.1958	0.1848
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0261	0.3061	0.8257
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0261	0.3061	0.3061
Echinococcus multilocularis	heat shock protein 90	0.0241	0.2772	0.2772
Leishmania major	heat shock protein 83-1	0.0303	0.3678	1
Leishmania major	heat shock protein 83-1	0.0303	0.3678	1
Echinococcus granulosus	heat shock protein 90	0.0241	0.2772	0.2772
Entamoeba histolytica	hypothetical protein	0.0082	0.0428	0.0825
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0261	0.3061	0.3061
Echinococcus multilocularis	heat shock protein 90	0.0303	0.3678	0.3678
Brugia malayi	YY1-associated factor 2	0.0261	0.3061	0.3061
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0261	0.3061	0.8257
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0241	0.2772	1
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0261	0.3061	0.8257
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0261	0.3061	0.8257
Toxoplasma gondii	heat shock protein HSP90	0.0303	0.3678	0.3591
Trypanosoma cruzi	heat shock protein 85, putative	0.0303	0.3678	1
Echinococcus granulosus	heat shock protein	0.0303	0.3678	0.3678
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0241	0.2772	0.7443
Chlamydia trachomatis	DNA topoisomerase I	0.0734	1	1
Leishmania major	heat shock protein 83-1	0.0303	0.3678	1
Trypanosoma brucei	heat shock protein, putative	0.0303	0.3678	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0271	0.3206	0.3206
Entamoeba histolytica	hypothetical protein	0.0082	0.0428	0.0825
Onchocerca volvulus		0.0261	0.3061	0.2965
Loa Loa (eye worm)	brahma associated protein	0.0734	1	1
Leishmania major	heat shock protein 83-1	0.0303	0.3678	1
Echinococcus multilocularis	DNA topoisomerase 2 alpha	0.0062	0.0135	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0261	0.3061	0.3061
Schistosoma mansoni	DNA topoisomerase II	0.0062	0.0135	0.0135
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0104	0.0753	0.0753
Plasmodium vivax	heat shock protein 86, putative	0.0303	0.3678	0.3591

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 100 uM	Cytotoxicity against human MOLT3 cells assessed as cell viability after 24 hrs	ChEMBL.	22537679

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: CHEMBL2018427

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 1640547