Detailed information for compound 1371311

Basic information

Technical information
  • TDR Targets ID: 1371311
  • Name: N-[2-(1H-indol-3-ylsulfanyl)ethyl]-1,3-benzod ioxole-5-carboxamide
  • MW: 340.396 | Formula: C18H16N2O3S
  • H donors: 2 H acceptors: 1 LogP: 3.35 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(c1)OCO2)NCCSc1c[nH]c2c1cccc2
  • InChi: 1S/C18H16N2O3S/c21-18(12-5-6-15-16(9-12)23-11-22-15)19-7-8-24-17-10-20-14-4-2-1-3-13(14)17/h1-6,9-10,20H,7-8,11H2,(H,19,21)
  • InChiKey: QQISZWWSOZXMPC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(1H-indol-3-ylthio)ethyl]-1,3-benzodioxole-5-carboxamide
  • SMR000319861
  • IFLab1_002274
  • ZINC02721031
  • MLS000419160

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
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
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0643 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.1898 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1898 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.9037 0.8971
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Brugia malayi TAR-binding protein 0.0076 1 1
Echinococcus multilocularis tar DNA binding protein 0.0076 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 1 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0643 0.5
Schistosoma mansoni jumonji domain containing protein 0.0071 0.9037 0.8971
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.9037 0.8971
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.9037 0.8971
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0643 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 1 1
Giardia lamblia DINP protein human, muc B family 0.0023 0.0643 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0643 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 1 1
Loa Loa (eye worm) RNA binding protein 0.0076 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.9037 0.8971
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0643 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.1898 0.1341
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.9037 0.8971
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0643 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1898 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1898 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0643 0.0643
Brugia malayi jmjC domain containing protein 0.0071 0.9037 0.9037
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Leishmania major hypothetical protein, conserved 0.003 0.1898 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.1898 0.5
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.9037 0.8971
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1898 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.9037 0.8971
Brugia malayi hypothetical protein 0.003 0.1898 0.1898
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.1898 1
Brugia malayi jmjC domain containing protein 0.0071 0.9037 0.9037
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0643 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0643 0.0643

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.2387 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.3313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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