Detailed information for compound 1283101

Basic information

Technical information
  • TDR Targets ID: 1283101
  • Name: 3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dime thoxyphenyl]prop-2-enoic acid
  • MW: 389.422 | Formula: C19H19NO6S
  • H donors: 1 H acceptors: 4 LogP: 2.56 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(OC)cc(cc1S(=O)(=O)N1CCc2c1cccc2)/C=C/C(=O)O
  • InChi: 1S/C19H19NO6S/c1-25-16-11-13(7-8-18(21)22)12-17(19(16)26-2)27(23,24)20-10-9-14-5-3-4-6-15(14)20/h3-8,11-12H,9-10H2,1-2H3,(H,21,22)/b8-7+
  • InChiKey: VOCNVRJXSJPINX-BQYQJAHWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
  • 3-(3-indolin-1-ylsulfonyl-4,5-dimethoxy-phenyl)prop-2-enoic acid
  • (E)-3-(3-indolin-1-ylsulfonyl-4,5-dimethoxy-phenyl)prop-2-enoic acid
  • 3-[3-(1-indolinylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
  • (E)-3-[3-(1-indolinylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
  • (E)-3-(3-indolin-1-ylsulfonyl-4,5-dimethoxy-phenyl)acrylic acid
  • 3-(3-indolin-1-ylsulfonyl-4,5-dimethoxy-phenyl)acrylic acid
  • (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxy-phenyl]prop-2-enoic acid
  • 3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxy-phenyl]prop-2-enoic acid
  • MLS000856648
  • SMR000275005
  • BAS 03353085
  • STOCK2S-34793
  • 3-[3-(2,3-Dihydro-indole-1-sulfonyl)-4,5-dimethoxy-phenyl]-acrylic acid

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
Echinococcus multilocularis FTZ F1 alpha 0.0335 0.3051 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0335 0.3051 1
Onchocerca volvulus Bile acid receptor homolog 0.0058 0 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0058 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0335 0.3051 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0335 0.3051 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0335 0.3051 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0335 0.3051 0.3051
Onchocerca volvulus 0.0058 0 0.5
Schistosoma mansoni hypothetical protein 0.0277 0.2411 0.7901
Loa Loa (eye worm) hypothetical protein 0.0335 0.3051 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0058 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.6891 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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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