Detailed information for compound 1441633

Basic information

Technical information
  • TDR Targets ID: 1441633
  • Name: MLS000050854
  • MW: 478.52 | Formula: C24H22N4O5S
  • H donors: 1 H acceptors: 3 LogP: 3.09 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc2c(c1)OCCO2)CSc1nnc(n1Cc1ccco1)COc1ccccc1
  • InChi: 1S/C24H22N4O5S/c29-23(25-17-8-9-20-21(13-17)32-12-11-31-20)16-34-24-27-26-22(15-33-18-5-2-1-3-6-18)28(24)14-19-7-4-10-30-19/h1-10,13H,11-12,14-16H2,(H,25,29)
  • InChiKey: GIBYBGGRZZHPJA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • MLS000863095
  • N-(2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
  • N-(2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[4-(2-furylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
  • N-(2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[4-(2-furylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]thio]acetamide
  • N-(2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamide
  • N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[4-(2-furylmethyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
  • SMR000078542
  • ST5416473
  • ZINC01077004

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.028 0.0176
Schistosoma mansoni alpha-glucosidase 0.015 0.1813 0.1726
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0039 0.0124 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0067 0.0549 0.043
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.0549 0.0448
Echinococcus multilocularis lysosomal alpha glucosidase 0.0174 0.2181 0.2082
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.028 0.0158
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0105 0.0105
Loa Loa (eye worm) hypothetical protein 0.0164 0.2026 0.2026
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.0549 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.3785 0.3785
Echinococcus multilocularis muscleblind protein 0.0164 0.2026 0.1925
Trypanosoma brucei glucosidase, putative 0.0039 0.0124 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0368 0.0368
Brugia malayi Glycosyl hydrolases family 31 protein 0.0039 0.0124 0.0124
Echinococcus multilocularis muscleblind protein 1 0.0164 0.2026 0.1925
Toxoplasma gondii aldehyde dehydrogenase 0.0067 0.0549 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0174 0.2181 0.2082
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0368 0.0368
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0039 0.0124 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0368 0.0368
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0039 0.0124 0.2263
Loa Loa (eye worm) WD40 repeat protein 0.0689 1 1
Onchocerca volvulus 0.0689 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0105 0.0105
Brugia malayi follicle stimulating hormone receptor 0.028 0.3785 0.3785
Schistosoma mansoni hypothetical protein 0.0689 1 1
Leishmania major alpha glucosidase II subunit, putative 0.0039 0.0124 0.2263
Echinococcus granulosus lysosomal alpha glucosidase 0.0174 0.2181 0.2082
Echinococcus granulosus muscleblind protein 0.0164 0.2026 0.1925
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0174 0.2181 0.2181
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0067 0.0549 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.028 0.0176
Loa Loa (eye worm) hypothetical protein 0.0164 0.2026 0.2026
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.028 0.028
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0124 1
Echinococcus multilocularis protein will die slowly 0.0689 1 1
Schistosoma mansoni alpha glucosidase 0.0039 0.0124 0.0019
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.028 0.0158
Brugia malayi Muscleblind-like protein 0.0164 0.2026 0.2026
Brugia malayi Glycosyl hydrolases family 31 protein 0.0174 0.2181 0.2181
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0039 0.0124 0.0124
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.0549 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.0549 0.0448
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.028 0.0158
Trichomonas vaginalis WD repeat domain, putative 0.0689 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.003 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.028 0.0158
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0067 0.0549 1
Schistosoma mansoni alpha-glucosidase 0.015 0.1813 0.1726
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0067 0.0549 0.043
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.028 0.0176
Echinococcus granulosus protein will die slowly 0.0689 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.028 0.028
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.0549 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0124 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0368 0.0368

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.575 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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