Detailed information for compound 1317694

Basic information

Technical information
  • TDR Targets ID: 1317694
  • Name: N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan -3-yl)benzamide
  • MW: 408.309 | Formula: C18H18BrNO3S
  • H donors: 0 H acceptors: 3 LogP: 3.14 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cccc(c1)CN(C(=O)c1ccccc1)C1CCS(=O)(=O)C1
  • InChi: 1S/C18H18BrNO3S/c19-16-8-4-5-14(11-16)12-20(17-9-10-24(22,23)13-17)18(21)15-6-2-1-3-7-15/h1-8,11,17H,9-10,12-13H2
  • InChiKey: QUOSATNCPHOVHU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(3-bromophenyl)methyl]-N-(1,1-dioxo-3-thiolanyl)benzamide
  • N-(3-bromobenzyl)-N-(1,1-diketothiolan-3-yl)benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.084 0.084
Loa Loa (eye worm) latrophilin receptor protein 2 0.0113 0.2488 0.2488
Schistosoma mansoni tar DNA-binding protein 0.013 0.2977 0.4783
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0161 0.3846 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0377 1 1
Loa Loa (eye worm) RNA binding protein 0.013 0.2977 0.2977
Echinococcus multilocularis peptidase Clp (S14 family) 0.0105 0.2269 0.59
Loa Loa (eye worm) hypothetical protein 0.0161 0.3846 0.3846
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0105 0.2269 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0113 0.2488 0.6468
Echinococcus granulosus GPCR family 2 0.0113 0.2488 0.6468
Echinococcus granulosus tar DNA binding protein 0.013 0.2977 0.7739
Schistosoma mansoni tar DNA-binding protein 0.013 0.2977 0.4783
Brugia malayi Calcitonin receptor-like protein seb-1 0.0358 0.9442 0.9442
Schistosoma mansoni hypothetical protein 0.0113 0.2488 0.3997
Schistosoma mansoni peptidase Clp (S14 family) 0.0161 0.3846 0.6181
Trypanosoma cruzi PAB1-binding protein , putative 0.0052 0.0743 0.5
Schistosoma mansoni hypothetical protein 0.0113 0.2488 0.3997
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.084 0.2185
Brugia malayi hypothetical protein 0.0033 0.0221 0.0221
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.084 0.135
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.013 0.2977 0.2977
Loa Loa (eye worm) hypothetical protein 0.0113 0.2488 0.2488
Trypanosoma cruzi PAB1-binding protein , putative 0.0052 0.0743 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.084 0.084
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.084 0.135
Brugia malayi RNA binding protein 0.013 0.2977 0.2977
Schistosoma mansoni hypothetical protein 0.0244 0.6223 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0113 0.2488 0.6468
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.084 0.135
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.084 0.2185
Brugia malayi Latrophilin receptor protein 2 0.0113 0.2488 0.2488
Brugia malayi RNA recognition motif domain containing protein 0.013 0.2977 0.2977
Schistosoma mansoni hypothetical protein 0.0113 0.2488 0.3997
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0161 0.3846 1
Schistosoma mansoni hypothetical protein 0.0113 0.2488 0.3997
Echinococcus multilocularis tar DNA binding protein 0.013 0.2977 0.7739
Loa Loa (eye worm) hypothetical protein 0.0358 0.9442 0.9442
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0161 0.3846 0.5
Brugia malayi TAR-binding protein 0.013 0.2977 0.2977
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0161 0.3846 0.5
Schistosoma mansoni tar DNA-binding protein 0.013 0.2977 0.4783
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0105 0.2269 0.4744
Leishmania major hypothetical protein, conserved 0.0052 0.0743 0.5
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0055 0.0846 0.0331
Schistosoma mansoni tar DNA-binding protein 0.013 0.2977 0.4783
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0358 0.9442 0.9442
Loa Loa (eye worm) hypothetical protein 0.0244 0.6223 0.6223
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0055 0.0846 0.0331
Loa Loa (eye worm) hypothetical protein 0.0052 0.0743 0.0743
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.084 0.2185
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0113 0.2488 0.6468
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0161 0.3846 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0161 0.3846 0.5
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0161 0.3846 1
Loa Loa (eye worm) transcription factor SMAD2 0.0377 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.084 0.2185
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0161 0.3846 0.5
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0105 0.2269 0.5
Echinococcus multilocularis GPCR, family 2 0.0113 0.2488 0.6468
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0113 0.2488 0.6468
Brugia malayi hypothetical protein 0.0052 0.0743 0.0743
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0358 0.9442 0.9442
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0161 0.3846 1
Echinococcus granulosus peptidase Clp S14 family 0.0105 0.2269 0.59
Brugia malayi Probable ClpP-like protease 0.0161 0.3846 0.3846
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0161 0.3846 1
Schistosoma mansoni tar DNA-binding protein 0.013 0.2977 0.4783
Brugia malayi latrophilin 2 splice variant baaae 0.0244 0.6223 0.6223
Trypanosoma brucei PAB1-binding protein , putative 0.0052 0.0743 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0161 0.3846 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0161 0.3846 0.5
Loa Loa (eye worm) TAR-binding protein 0.013 0.2977 0.2977
Toxoplasma gondii hypothetical protein 0.0055 0.0846 0.0331
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0113 0.2488 0.2488
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0161 0.3846 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.0119 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
Potency (functional) = 39.8107 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

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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