Detailed information for compound 1417481

Basic information

Technical information
  • TDR Targets ID: 1417481
  • Name: MLS000881141
  • MW: 404.48 | Formula: C20H24N2O5S
  • H donors: 1 H acceptors: 3 LogP: 1.38 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1S(=O)(=O)N1CCOCC1)CC(=O)NCc1ccccc1
  • InChi: 1S/C20H24N2O5S/c1-26-18-8-7-17(14-20(23)21-15-16-5-3-2-4-6-16)13-19(18)28(24,25)22-9-11-27-12-10-22/h2-8,13H,9-12,14-15H2,1H3,(H,21,23)
  • InChiKey: TUFJFJDXQWFKOG-UHFFFAOYSA-N  

Network

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Synonyms

  • ZINC02621184
  • MLS000058370
  • SMR000064039
  • T5261011

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
Trichomonas vaginalis modulator of drug activity B, putative 0.0109 0.203 0.203
Plasmodium vivax importin-beta 2, putative 0.0035 0.0224 1
Giardia lamblia NADPH oxidoreductase, putative 0.0436 1 1
Plasmodium falciparum importin beta, putative 0.0035 0.0224 1
Trichomonas vaginalis importin beta-1, putative 0.0028 0.0064 0.0064
Trichomonas vaginalis modulator of drug activity B, putative 0.0109 0.203 0.203
Trichomonas vaginalis modulator of drug activity B, putative 0.0109 0.203 0.203
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0224 1
Leishmania major importin beta-1 subunit, putative 0.0028 0.0064 1
Brugia malayi RNA, U transporter 1 0.0099 0.1788 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0109 0.203 0.203
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0436 1 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0224 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0109 0.203 0.203
Trichomonas vaginalis conserved hypothetical protein 0.0436 1 1
Echinococcus granulosus importin subunit beta 1 0.0035 0.0224 0.0266
Trichomonas vaginalis modulator of drug activity B, putative 0.0109 0.203 0.203
Schistosoma mansoni importin beta-1 0.0035 0.0224 0.0266
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0436 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0436 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.203 0.203
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.203 0.203
Giardia lamblia NADPH oxidoreductase, putative 0.0436 1 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0372 0.8431 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0109 0.203 0.203
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.203 0.203
Toxoplasma gondii HEAT repeat-containing protein 0.0035 0.0224 1
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.203 0.203
Trichomonas vaginalis modulator of drug activity B, putative 0.0109 0.203 0.203
Trichomonas vaginalis modulator of drug activity B, putative 0.0109 0.203 0.203
Trichomonas vaginalis conserved hypothetical protein 0.0436 1 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0109 0.203 0.203
Trichomonas vaginalis conserved hypothetical protein 0.0436 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0436 1 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0109 0.203 0.203
Trypanosoma cruzi importin beta-1 subunit, putative 0.0028 0.0064 1
Trichomonas vaginalis conserved hypothetical protein 0.0436 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0436 1 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0109 0.203 0.203
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.203 0.203
Schistosoma mansoni hypothetical protein 0.0372 0.8431 1
Trichomonas vaginalis conserved hypothetical protein 0.0436 1 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0109 0.203 0.203
Brugia malayi Importin beta-1 subunit 0.0035 0.0224 0.1253
Trichomonas vaginalis conserved hypothetical protein 0.0436 1 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0109 0.203 0.203
Trichomonas vaginalis modulator of drug activity B, putative 0.0109 0.203 0.203
Trichomonas vaginalis conserved hypothetical protein 0.0436 1 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0109 0.203 0.203
Echinococcus granulosus snurportin 1 0.0372 0.8431 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0109 0.203 0.203
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.203 0.203
Trichomonas vaginalis conserved hypothetical protein 0.0436 1 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0064 0.0064
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0064 0.0064
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0109 0.203 0.203
Trichomonas vaginalis modulator of drug activity B, putative 0.0109 0.203 0.203
Loa Loa (eye worm) hypothetical protein 0.0035 0.0224 0.0266
Trichomonas vaginalis modulator of drug activity B, putative 0.0109 0.203 0.203
Entamoeba histolytica hypothetical protein 0.0109 0.203 1
Echinococcus multilocularis snurportin 1 0.0372 0.8431 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0109 0.203 0.203
Entamoeba histolytica modulator of drug activity B homolog, putative 0.0109 0.203 1
Trichomonas vaginalis conserved hypothetical protein 0.0436 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.203 0.203
Echinococcus multilocularis importin subunit beta 1 0.0035 0.0224 0.0266
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0436 1 1
Trichomonas vaginalis FMN-dependent NADH-azoreductase, putative 0.0109 0.203 0.203
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.203 0.203
Entamoeba histolytica iron-sulfur flavoprotein, putative 0.0109 0.203 1
Trichomonas vaginalis conserved hypothetical protein 0.0436 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.203 0.203
Trichomonas vaginalis modulator of drug activity B, putative 0.0109 0.203 0.203
Entamoeba histolytica hypothetical protein 0.0028 0.0064 0.0313
Trichomonas vaginalis conserved hypothetical protein 0.0327 0.7346 0.7346

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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