Detailed information for compound 1274214

Basic information

Technical information
  • TDR Targets ID: 1274214
  • Name: 5-(1H-indol-3-ylmethyl)-3-(3-methoxyphenyl)-2 -sulfanylideneimidazolidin-4-one
  • MW: 351.422 | Formula: C19H17N3O2S
  • H donors: 2 H acceptors: 1 LogP: 3.38 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)N1C(=S)NC(C1=O)Cc1c[nH]c2c1cccc2
  • InChi: 1S/C19H17N3O2S/c1-24-14-6-4-5-13(10-14)22-18(23)17(21-19(22)25)9-12-11-20-16-8-3-2-7-15(12)16/h2-8,10-11,17,20H,9H2,1H3,(H,21,25)
  • InChiKey: BVIJAMKZYNRQIK-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 5-(1H-indol-3-ylmethyl)-3-(3-methoxyphenyl)-2-thioxo-imidazolidin-4-one
  • 5-(1H-indol-3-ylmethyl)-3-(3-methoxyphenyl)-2-thioxo-4-imidazolidinone
  • 5-(1H-indol-3-ylmethyl)-3-(3-methoxyphenyl)-2-sulfanylidene-imidazolidin-4-one
  • MLS000698231
  • SMR000228005
  • Oprea1_567917
  • AK-968/41170801
  • STK103552

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Cryptosporidium hominis proteinx0005 Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129301 All targets in OG5_129301
Onchocerca volvulus Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum expressed protein Get druggable targets OG5_129301 All targets in OG5_129301
Cryptosporidium parvum phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus granulosus L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus multilocularis L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum ko:K00142 aminoadipate-semialdehyde dehydrogenase [EC1.2.1.31], putative Get druggable targets OG5_129301 All targets in OG5_129301

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus 4'-phosphopantetheinyl transferase ffp   224 aa 186 aa 26.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Entamoeba histolytica hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 198 aa 28.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Trichomonas vaginalis conserved hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 197 aa 22.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0171 0.6506 0.6506
Loa Loa (eye worm) STE/STE20/TAO protein kinase 0.021 1 1
Echinococcus granulosus serine:threonine protein kinase TAO1 0.021 1 1
Schistosoma mansoni serine/threonine protein kinase 0.021 1 1
Schistosoma mansoni hypothetical protein 0.0171 0.6506 0.6506
Echinococcus granulosus geminin 0.0171 0.6506 0.6506
Onchocerca volvulus 0.01 0 0.5
Echinococcus multilocularis geminin 0.0171 0.6506 0.6506
Echinococcus multilocularis serine:threonine protein kinase TAO1 0.021 1 1
Brugia malayi Serine/threonine-protein kinase SULU 0.021 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0316 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference
Potency (functional) 47.7548 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (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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