Detailed information for compound 336868

Basic information

Technical information
  • TDR Targets ID: 336868
  • Name: 1-O-[2-[3-[12-[5-[2-(4-methoxy-4-oxobutanoyl) oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]dod ecyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl] 4-O-methyl butanedioate diiodide
  • MW: 936.74 | Formula: C34H54I2N2O8S2
  • H donors: 0 H acceptors: 4 LogP: 8.9 Rotable bonds: 29
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)CCC(=O)OCCc1sc[n+](c1C)CCCCCCCCCCCC[n+]1csc(c1C)CCOC(=O)CCC(=O)OC.[I-].[I-]
  • InChi: 1S/C34H54N2O8S2.2HI/c1-27-29(19-23-43-33(39)17-15-31(37)41-3)45-25-35(27)21-13-11-9-7-5-6-8-10-12-14-22-36-26-46-30(28(36)2)20-24-44-34(40)18-16-32(38)42-4;;/h25-26H,5-24H2,1-4H3;2*1H/q+2;;/p-2
  • InChiKey: NEWFTPCIVPTBIN-UHFFFAOYSA-L  

Network

Hover on a compound node to display the structore

Synonyms

  • O1-[2-[3-[12-[5-[2-(4-methoxy-4-oxo-butanoyl)oxyethyl]-4-methyl-thiazol-3-ium-3-yl]dodecyl]-4-methyl-thiazol-3-ium-5-yl]ethyl] O4-methyl butanedioate diiodide
  • butanedioic acid O1-[2-[3-[12-[5-[2-(4-methoxy-1,4-dioxobutoxy)ethyl]-4-methyl-3-thiazol-3-iumyl]dodecyl]-4-methyl-5-thiazol-3-iumyl]ethyl] ester O4-methyl ester diiodide
  • O1-[2-[3-[12-[5-[2-(4-methoxy-4-oxo-butanoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl] O4-methyl butanedioate diiodide
  • succinic acid O1-[2-[3-[12-[5-[2-(4-keto-4-methoxy-butanoyl)oxyethyl]-4-methyl-thiazol-3-ium-3-yl]dodecyl]-4-methyl-thiazol-3-ium-5-yl]ethyl] ester O4-methyl ester diiodide
  • 2-[3-[12-[5-[2-(4-methoxy-4-oxobutanoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl methyl butanedioate diiodide
  • 2-[3-[12-[5-[2-(4-methoxy-4-oxo-butanoyl)oxyethyl]-4-methyl-thiazol-3-ium-3-yl]dodecyl]-4-methyl-thiazol-3-ium-5-yl]ethyl methyl butanedioate diiodide
  • butanedioic acid 2-[3-[12-[5-[2-(4-methoxy-1,4-dioxobutoxy)ethyl]-4-methyl-3-thiazol-3-iumyl]dodecyl]-4-methyl-5-thiazol-3-iumyl]ethyl ester methyl ester diiodide
  • succinic acid 2-[3-[12-[5-[2-(4-keto-4-methoxy-butanoyl)oxyethyl]-4-methyl-thiazol-3-ium-3-yl]dodecyl]-4-methyl-thiazol-3-ium-5-yl]ethyl ester methyl ester diiodide
  • 2-[3-[12-[5-[2-(4-methoxy-4-oxo-butanoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl methyl butanedioate diiodide

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

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Entamoeba histolytica protein kinase, putative 0.000877102 0.000847926 0.5
Echinococcus multilocularis Protein kinase C, brain isozyme 0.00535676 0.0609465 0.0601496
Trichomonas vaginalis AGC family protein kinase 0.000877102 0.000847926 1
Loa Loa (eye worm) hypothetical protein 0.00383695 0.040557 0.0397427
Trichomonas vaginalis AGC family protein kinase 0.000877102 0.000847926 1
Echinococcus granulosus RNA directed DNA polymerase 0.00383695 0.040557 0.0397427
Schistosoma mansoni DNA topoisomerase type I 0.0564185 0.745986 0.74577
Schistosoma mansoni serine/threonine protein kinase 0.00535676 0.0609465 0.0601496
Echinococcus granulosus DNA topoisomerase 1 0.0753523 1 1
Loa Loa (eye worm) hypothetical protein 0.0044251 0.0484475 0.04764
Trypanosoma brucei DNA topoisomerase type IB small subunit 0.0189338 0.243095 0.325103
Trichomonas vaginalis AGC family protein kinase 0.000877102 0.000847926 1
Brugia malayi protein kinase C II. 0.00151981 0.00947038 0.00862977
Trichomonas vaginalis AGC family protein kinase 0.000877102 0.000847926 1
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.00395471 0.0421369 0.041324
Brugia malayi Protein kinase domain containing protein 0.0217479 0.280849 0.280238
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0564185 0.745986 1
Schistosoma mansoni serine/threonine protein kinase 0.00151981 0.00947038 0.00862977
Echinococcus multilocularis protein kinase c epsilon type 0.00151981 0.00947038 0.00862977
Trichomonas vaginalis AGC family protein kinase 0.000877102 0.000847926 1
Schistosoma mansoni DNA topoisomerase type I 0.0753523 1 1
Echinococcus multilocularis DNA topoisomerase 1 0.0753523 1 1
Plasmodium vivax topoisomerase I, putative 0.0753523 1 0.5
Loa Loa (eye worm) DNA topoisomerase I 0.0753523 1 1
Schistosoma mansoni DNA topoisomerase type I 0.0564185 0.745986 0.74577
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0217479 0.280849 0.280238
Trichomonas vaginalis AGC family protein kinase 0.000877102 0.000847926 1
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0564185 0.745986 1
Entamoeba histolytica protein kinase, putative 0.000877102 0.000847926 0.5
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.00383695 0.040557 0.0397427
Schistosoma mansoni serine/threonine protein kinase 0.0217479 0.280849 0.280238
Trichomonas vaginalis AGC family protein kinase 0.000877102 0.000847926 1
Echinococcus multilocularis protein kinase c iota type 0.00146525 0.00873843 0.0078972
Toxoplasma gondii DNA topoisomerase I, putative 0.0753523 1 1
Echinococcus granulosus protein kinase c iota type 0.00146525 0.00873843 0.0078972
Schistosoma mansoni serine/threonine protein kinase 0.00535676 0.0609465 0.0601496
Trichomonas vaginalis AGC family protein kinase 0.000877102 0.000847926 1
Trichomonas vaginalis AGC family protein kinase 0.000877102 0.000847926 1
Echinococcus multilocularis serine threonine protein kinase 0.00476861 0.053056 0.0522524
Leishmania major DNA topoisomerase IB, large subunit 0.0564185 0.745986 1
Schistosoma mansoni atypical protein kinase C 0.00146525 0.00873843 0.0078972
Plasmodium falciparum topoisomerase I 0.0753523 1 0.5
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.00151981 0.00947038 0.00862977
Echinococcus granulosus protein kinase C gamma type 0.00476861 0.053056 0.0522524
Echinococcus granulosus Protein kinase C brain isozyme 0.00535676 0.0609465 0.0601496
Entamoeba histolytica protein kinase, putative 0.000877102 0.000847926 0.5
Echinococcus multilocularis RNA directed DNA polymerase 0.00383695 0.040557 0.0397427
Trichomonas vaginalis AGC family protein kinase 0.000877102 0.000847926 1
Brugia malayi Protein kinase c protein 2 0.00454286 0.0500274 0.0492212
Trichomonas vaginalis AGC family protein kinase 0.000877102 0.000847926 1
Echinococcus granulosus protein kinase c epsilon type 0.00151981 0.00947038 0.00862977
Brugia malayi DNA topoisomerase I 0.0753523 1 1
Entamoeba histolytica protein kinase, putative 0.000877102 0.000847926 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 3.1 mg kg-1 In vivo effective dose against Plasmodium vinckei in mouse after ip administration of the compound ChEMBL. 15887971
ED50 (functional) = 3.1 mg kg-1 In vivo effective dose against Plasmodium vinckei in mouse after ip administration of the compound ChEMBL. 15887971
IC50 (functional) = 5 nM In vitro inhibitory concentration of the compound against Plasmodium falciparum ChEMBL. 15887971
IC50 (functional) = 5 nM In vitro inhibitory concentration of the compound against Plasmodium falciparum ChEMBL. 15887971

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 15887971

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

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.