Detailed information for compound 1432843

Basic information

Technical information
  • TDR Targets ID: 1432843
  • Name: 2-(1H-benzimidazol-2-ylsulfanyl)-1-(1H-indol- 3-yl)ethanone
  • MW: 307.37 | Formula: C17H13N3OS
  • H donors: 2 H acceptors: 2 LogP: 3.87 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1c[nH]c2c1cccc2)CSc1nc2c([nH]1)cccc2
  • InChi: 1S/C17H13N3OS/c21-16(12-9-18-13-6-2-1-5-11(12)13)10-22-17-19-14-7-3-4-8-15(14)20-17/h1-9,18H,10H2,(H,19,20)
  • InChiKey: QSCOGWSEJDVUPQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(1H-benzimidazol-2-ylthio)-1-(1H-indol-3-yl)ethanone
  • SMR000255184
  • T5600445
  • MLS000389010

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
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
Schistosoma mansoni d-amino acid oxidase 0.0362 0.2576 0.5
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.0332 0.2213 0.5
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.0362 0.2576 0.5
Onchocerca volvulus Huntingtin homolog 0.0148 0 0.5
Brugia malayi hypothetical protein 0.0148 0 0.5
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0362 0.2576 0.5
Onchocerca volvulus Huntingtin homolog 0.0148 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0362 0.2576 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3548 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 12.99 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 29.0929 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 70.7946 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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