TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 982.782 | Formula: C19H18O32S7
H donors: 8 H acceptors: 23 LogP: -4.23 Rotable bonds: 16
Rule of 5 violations (Lipinski): 4
SMILES: Oc1c(c(cc2c1c(=O)c1c(o2)cc(c(c1)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)[C@@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChi: 1S/C19H18O32S7/c20-14-5-1-7(46-53(25,26)27)8(47-54(28,29)30)2-6(5)44-9-3-10(48-55(31,32)33)13(15(21)12(9)14)17-19(51-58(40,41)42)18(50-57(37,38)39)16(49-56(34,35)36)11(45-17)4-43-52(22,23)24/h1-3,11,16-19,21H,4H2,(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/t11-,16-,17+,18+,19+/m1/s1
InChiKey: ZAYZYKTZYDABSH-PXHCZXJWSA-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
Plasmodium falciparum	alpha tubulin 1	0.0657	0.4349	0.2864
Echinococcus multilocularis	peroxisome assembly protein 26	0.0657	0.4349	0.2864
Echinococcus multilocularis	tubulin alpha 3 chain	0.0657	0.4349	0.2864
Giardia lamblia	Alpha-tubulin	0.0657	0.4349	0.2864
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0657	0.4349	0.2864
Trichomonas vaginalis	tubulin beta chain, putative	0.0657	0.4349	0.4349
Echinococcus granulosus	tubulin alpha chain	0.0657	0.4349	0.2864
Trichomonas vaginalis	tubulin beta chain, putative	0.0657	0.4349	0.4349
Trichomonas vaginalis	tubulin beta chain, putative	0.0657	0.4349	0.4349
Trypanosoma brucei	alpha tubulin	0.0657	0.4349	0.2864
Echinococcus granulosus	tubulin alpha 1C chain	0.0657	0.4349	0.2864
Leishmania major	alpha tubulin	0.0657	0.4349	0.2864
Brugia malayi	tubulin alpha-2 chain	0.0657	0.4349	0.2864
Trichomonas vaginalis	tubulin beta chain, putative	0.0657	0.4349	0.4349
Leishmania major	alpha tubulin	0.0657	0.4349	0.2864
Echinococcus granulosus	tubulin subunit TubB	0.0657	0.4349	0.2864
Loa Loa (eye worm)	hypothetical protein	0.0437	0.1012	0.1012
Trichomonas vaginalis	tubulin alpha chain, putative	0.0508	0.208	0.208
Loa Loa (eye worm)	tubulin alpha 2	0.0437	0.1012	0.1012
Echinococcus granulosus	tubulin alpha 3 chain	0.0657	0.4349	0.2864
Leishmania major	alpha tubulin	0.0657	0.4349	0.2864
Echinococcus granulosus	tubulin alpha chain	0.0657	0.4349	0.2864
Echinococcus granulosus	tubulin alpha chain	0.0657	0.4349	0.2864
Echinococcus multilocularis	tubulin alpha chain	0.0657	0.4349	0.2864
Plasmodium vivax	tubulin alpha chain, putative	0.0657	0.4349	0.2864
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0437	0.1012	0.1012
Echinococcus multilocularis	tubulin alpha 1C chain	0.0657	0.4349	0.2864
Entamoeba histolytica	tubulin alpha chain, putative	0.0657	0.4349	0.2864
Echinococcus multilocularis	tubulin alpha 3 chain	0.0657	0.4349	0.2864
Echinococcus granulosus	peroxisome assembly protein 26	0.0657	0.4349	0.2864
Trichomonas vaginalis	tubulin beta chain, putative	0.0657	0.4349	0.4349
Loa Loa (eye worm)	alpha-tubulin	0.0657	0.4349	0.4349
Echinococcus multilocularis	tubulin alpha chain	0.0657	0.4349	0.2864
Plasmodium vivax	tubulin alpha chain, putative	0.0657	0.4349	0.2864
Echinococcus multilocularis	tubulin alpha chain	0.0657	0.4349	0.2864
Toxoplasma gondii	alpha tubulin TUBA1	0.0657	0.4349	0.2864
Brugia malayi	Tubulin alpha-2 chain	0.0657	0.4349	0.2864
Leishmania major	alpha tubulin	0.0657	0.4349	0.2864
Brugia malayi	tubulin alpha chain - mouse	0.0657	0.4349	0.2864
Trypanosoma brucei	alpha tubulin	0.0657	0.4349	0.2864
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0657	0.4349	0.2864
Leishmania major	alpha tubulin	0.0657	0.4349	0.2864
Echinococcus multilocularis	tubulin subunit TubB	0.0657	0.4349	0.2864
Toxoplasma gondii	alpha-tubulin I, putative	0.0657	0.4349	0.2864
Loa Loa (eye worm)	tubulin alpha chain	0.0657	0.4349	0.4349
Echinococcus granulosus	Tubulin alpha 1 chain	0.0657	0.4349	0.2864
Echinococcus granulosus	Tubulin alpha 1 chain	0.0657	0.4349	0.2864
Trypanosoma brucei	alpha tubulin	0.0657	0.4349	0.2864
Schistosoma mansoni	alpha tubulin	0.0657	0.4349	0.2864
Leishmania major	alpha tubulin	0.0657	0.4349	0.2864
Loa Loa (eye worm)	tubulin alpha chain	0.0657	0.4349	0.4349
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0657	0.4349	0.4349
Trichomonas vaginalis	tubulin beta chain, putative	0.0657	0.4349	0.4349
Schistosoma mansoni	tubulin subunit alpha	0.0657	0.4349	0.2864
Echinococcus granulosus	tubulin alpha chain	0.0657	0.4349	0.2864
Schistosoma mansoni	alpha tubulin	0.0657	0.4349	0.2864
Trichomonas vaginalis	tubulin gamma chain, putative	0.0508	0.208	0.208
Schistosoma mansoni	tubulin subunit alpha	0.0657	0.4349	0.2864
Leishmania major	alpha tubulin	0.0657	0.4349	0.2864
Schistosoma mansoni	tubulin subunit alpha	0.0657	0.4349	0.2864
Brugia malayi	Tubulin alpha chain	0.0657	0.4349	0.2864
Echinococcus granulosus	alpha tubulin	0.0657	0.4349	0.2864
Brugia malayi	Tubulin alpha-2 chain	0.0657	0.4349	0.2864
Echinococcus multilocularis	tubulin alpha chain	0.0657	0.4349	0.2864
Plasmodium falciparum	alpha tubulin 2	0.0657	0.4349	0.2864
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0437	0.1012	0.1012
Loa Loa (eye worm)	alpha-tubulin	0.0657	0.4349	0.4349
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0657	0.4349	0.4349
Leishmania major	alpha tubulin	0.0657	0.4349	0.2864
Giardia lamblia	Alpha-tubulin	0.0657	0.4349	0.2864
Echinococcus multilocularis	tubulin alpha chain	0.0657	0.4349	0.2864
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0657	0.4349	0.4349
Loa Loa (eye worm)	tubulin alpha 2	0.0437	0.1012	0.1012
Trypanosoma cruzi	alpha tubulin, putative	0.0657	0.4349	0.2864
Schistosoma mansoni	alpha tubulin	0.0657	0.4349	0.2864
Leishmania major	alpha tubulin	0.0657	0.4349	0.2864
Brugia malayi	alpha-tubulin	0.0657	0.4349	0.2864
Echinococcus multilocularis	tubulin alpha 1C chain	0.0657	0.4349	0.2864
Echinococcus multilocularis	hypothetical protein	0.0657	0.4349	0.2864
Entamoeba histolytica	tubulin alpha-1 chain	0.0657	0.4349	0.2864
Echinococcus granulosus	Tubulin alpha 1 chain	0.0657	0.4349	0.2864
Trichomonas vaginalis	tubulin gamma chain, putative	0.0508	0.208	0.208
Leishmania major	alpha tubulin	0.0657	0.4349	0.2864
Echinococcus granulosus	tubulin alpha 3 chain	0.0657	0.4349	0.2864
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0657	0.4349	0.2864
Leishmania major	alpha tubulin	0.0657	0.4349	0.2864
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0657	0.4349	0.4349
Loa Loa (eye worm)	tubulin gamma chain	0.0508	0.208	0.208
Echinococcus granulosus	tubulin alpha 1C chain	0.0657	0.4349	0.2864
Trypanosoma brucei	alpha tubulin	0.0657	0.4349	0.2864
Loa Loa (eye worm)	hypothetical protein	0.0657	0.4349	0.4349
Echinococcus granulosus	tubulin alpha chain	0.0657	0.4349	0.2864
Leishmania major	alpha tubulin	0.0657	0.4349	0.2864

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	= 125 U/L	Hepatotoxicity in mouse assessed as GOT level in plasma at 300 umol/kg, ip after 120 mins (Rvb = 108 U/L)	ChEMBL.	21732671
IC50 (binding)		Inhibition of human factor 10a/antithrombin 3 assessed as CBS 31.39 substrate hydrolysis by spectrophotometric analysis	ChEMBL.	21732671
IC50 (binding)	= 9.7 10'-4M	Inhibition of human factor 10a assessed as CBS 31.39 substrate hydrolysis by spectrophotometric analysis	ChEMBL.	21732671
Inhibition (binding)	= 37 %	Inhibition of human thrombin assessed as chromozym TH substrate hydrolysis at 1.9 x 10'-9 by spectrophotometric analysis	ChEMBL.	21732671
Inhibition (binding)	= 41 %	Inhibition of human factor 10a/antithrombin 3 assessed as CBS 31.39 substrate hydrolysis at 1 x 10'-3 M by spectrophotometric analysis	ChEMBL.	21732671
Inhibition (binding)	< 50 %	Inhibition of activated protein C in citreated human plasma using CBS 42.46 as substrate at 2 x 10'-3 M by chromogenic assay	ChEMBL.	21732671
Inhibition (binding)	= 52.1 %	Inhibition of human factor 10a assessed as CBS 31.39 substrate hydrolysis at 1 x 10'-3 M by spectrophotometric analysis	ChEMBL.	21732671
Time (functional)	= 247 s	Anticoagulant activity in human whole blood assessed as period of time from initiation of the test to the initial fibrin formation at 3.12 x 10'-4 M by thromboelastography analysis in presence of intrinsic activator (Rvb = 188 sec)	ChEMBL.	21732671

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: CHEMBL2158201

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1722909