Detailed information for compound 1988058

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.228 | Formula: C15H11IN2O4S
  • H donors: 3 H acceptors: 5 LogP: 3.25 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1O)c1nnc(s1)c1cc(O)c(cc1I)O
  • InChi: 1S/C15H11IN2O4S/c1-22-13-4-7(2-3-10(13)19)14-17-18-15(23-14)8-5-11(20)12(21)6-9(8)16/h2-6,19-21H,1H3
  • InChiKey: JADNEWLFQQSJPE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references

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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 1 1
Schistosoma mansoni thyroid hormone receptor 0.0007 0.151 0.151
Echinococcus granulosus ecdysone induced protein 78C 0.0007 0.151 0.151
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0007 0.151 0.151
Echinococcus multilocularis ecdysone induced protein 78C 0.0007 0.151 0.151
Trichomonas vaginalis ap endonuclease, putative 0.0021 1 1
Toxoplasma gondii protein disulfide isomerase 0.0009 0.27 0.27
Onchocerca volvulus Bile acid receptor homolog 0.0007 0.151 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0007 0.151 0.151
Schistosoma mansoni coup transcription factor 0.0007 0.151 0.151
Brugia malayi protein disulphide isomerase 0.0009 0.27 0.27
Brugia malayi steroid hormone receptor 0.0007 0.151 0.151
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0007 0.151 0.151
Trichomonas vaginalis protein disulfide isomerase, putative 0.0009 0.27 0.27
Schistosoma mansoni thyroid hormone receptor 0.0007 0.151 0.151
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0007 0.151 0.151
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0007 0.151 0.151
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0007 0.151 0.151
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0007 0.151 0.151
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0007 0.151 0.151
Trypanosoma cruzi bloodstream- specific protein 2 precursor 0.0009 0.27 0.27
Trichomonas vaginalis protein disulfide isomerase, putative 0.0009 0.27 0.27
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 1 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0007 0.151 0.151
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0007 0.151 0.151
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0007 0.151 0.151
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0007 0.151 0.151
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0007 0.151 0.151
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0007 0.151 0.151
Brugia malayi nuclear receptor NHR-88 0.0007 0.151 0.151
Plasmodium falciparum protein disulfide isomerase 0.0009 0.27 0.27
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0007 0.151 0.151
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0007 0.151 0.151
Schistosoma mansoni retinoic acid receptor RXR 0.0007 0.151 0.151
Toxoplasma gondii exonuclease III APE 0.0021 1 1
Brugia malayi probable protein disulfide-isomerase 0.0009 0.27 0.27
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 1 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0007 0.151 0.151
Loa Loa (eye worm) protein disulfide isomerase 0.0009 0.27 0.27
Schistosoma mansoni nuclear hormone receptor 0.0007 0.151 0.151
Brugia malayi ecdysteroid receptor 0.0007 0.151 0.151
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0007 0.151 0.151
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0007 0.151 0.151
Trypanosoma brucei protein disulfide isomerase 0.0009 0.27 0.27
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0007 0.151 0.151
Loa Loa (eye worm) hypothetical protein 0.0007 0.151 0.151
Schistosoma mansoni steroid hormone receptor ad4bp 0.0007 0.151 0.151
Echinococcus granulosus FTZ F1 alpha 0.0007 0.151 0.151
Schistosoma mansoni Probable protein disulfide-isomerase ER-60 precursor (ERP60) 0.0009 0.27 0.27
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0007 0.151 0.151
Echinococcus multilocularis protein disulfide isomerase A3 0.0009 0.27 0.27
Loa Loa (eye worm) hypothetical protein 0.0007 0.151 0.151
Leishmania major protein disulfide isomerase 0.0009 0.27 0.27
Onchocerca volvulus Protein ultraspiracle homolog 0.0007 0.151 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0007 0.151 0.151
Loa Loa (eye worm) steroid hormone receptor 0.0007 0.151 0.151
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0007 0.151 0.151
Echinococcus multilocularis thyroid hormone receptor alpha 0.0007 0.151 0.151
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0021 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0007 0.151 0.151
Loa Loa (eye worm) hypothetical protein 0.0007 0.151 0.151
Brugia malayi Steroid receptor seven-up type 2 0.0007 0.151 0.151
Schistosoma mansoni protein disulfide-isomerase er-60 precursor (erp60) 0.0009 0.27 0.27
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0007 0.151 0.151
Giardia lamblia Protein disulfide isomerase PDI2 0.0009 0.27 0.27
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 1 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0007 0.151 1
Loa Loa (eye worm) hypothetical protein 0.0007 0.151 0.151
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0007 0.151 0.151
Loa Loa (eye worm) hypothetical protein 0.0007 0.151 0.151
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0007 0.151 0.151
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0007 0.151 0.151
Echinococcus granulosus protein disulfide isomerase 0.0009 0.27 0.27
Loa Loa (eye worm) hypothetical protein 0.0008 0.2092 0.2092
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 1 1
Brugia malayi transglutaminase 0.0009 0.27 0.27
Trichomonas vaginalis protein disulfide isomerase, putative 0.0009 0.2693 0.2693
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 1 1
Echinococcus granulosus protein disulfide isomerase A3 0.0009 0.27 0.27
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0007 0.151 0.151
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0007 0.151 0.151
Schistosoma mansoni protein disulfide-isomerase 0.0009 0.27 0.27
Plasmodium vivax protein disulfide isomerase, putative 0.0009 0.27 0.27
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0007 0.151 0.151
Brugia malayi Nuclear hormone receptor-like 1 0.0007 0.151 0.151
Trichomonas vaginalis protein disulfide isomerase, putative 0.0009 0.27 0.27
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0007 0.151 0.151
Brugia malayi nuclear hormone receptor 0.0007 0.151 0.151
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0007 0.151 0.151
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0007 0.151 0.151
Loa Loa (eye worm) hypothetical protein 0.0007 0.151 0.151
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0007 0.151 0.151
Loa Loa (eye worm) hypothetical protein 0.0007 0.151 0.151
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 1 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0007 0.151 0.151
Loa Loa (eye worm) hypothetical protein 0.0007 0.151 0.151
Schistosoma mansoni ap endonuclease 0.0021 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0007 0.151 0.151
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0007 0.151 0.151
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0007 0.151 0.151
Onchocerca volvulus 0.0007 0.151 1
Loa Loa (eye worm) Pdia4 protein 0.0009 0.27 0.27
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0007 0.151 0.151
Loa Loa (eye worm) transglutaminase 0.0009 0.27 0.27
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0007 0.151 0.151
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0007 0.151 0.151
Echinococcus multilocularis protein disulfide isomerase 0.0009 0.27 0.27
Schistosoma mansoni ap endonuclease 0.0021 1 1
Entamoeba histolytica thioredoxin, putative 0.0009 0.27 0.27

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 219 nM BindingDB_Patents: Competitive Binding Assay. The compounds prepared in the preceding examples were found to bind with high affinity to a-synuclein aggregates/fibrils that are found in the hallmark Lewy Bodies of Parkinson's disease. In order to assess relative binding affinities of the test compounds for aggregated a-synuclein, competition assays were set up with a radiolabeled molecule already known to bind to a-synuclein fibrils and non-radiolabeled test compounds. In order to induce its aggregation, a-synuclein was incubated in phosphate buffered saline (PBS, pH 7.4) at 37° C. for three days with shaking (1,400 rpm). Competitive binding assays were carried out in 12×75 mm borosilicate glass tubes. The reaction mixture contained 100 µL of a-synuclein aggregates (0.5-1 µg), [3H] positive reference compound #1 (100-200 nM diluted in PBS) and 50 µL of competing compounds (10-5-10-9 M, diluted serially in PBS containing 0.1% bovine serum albumin) in a final volume of 0.25 ml. ChEMBL. No reference

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

Bibliographic References

No literature references available for this target.

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