Detailed information for compound 151216

Basic information

Technical information
  • TDR Targets ID: 151216
  • Name: N-[4-(1,1-dioxospiro[2H-1-benzothiophene-3,4' -piperidine]-1'-yl)-2-thiophen-2-ylbutyl]-N-m ethylbenzenesulfonamide
  • MW: 544.749 | Formula: C27H32N2O4S3
  • H donors: 0 H acceptors: 4 LogP: 4.19 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(S(=O)(=O)c1ccccc1)CC(c1cccs1)CCN1CCC2(CC1)CS(=O)(=O)c1c2cccc1
  • InChi: 1S/C27H32N2O4S3/c1-28(36(32,33)23-8-3-2-4-9-23)20-22(25-11-7-19-34-25)13-16-29-17-14-27(15-18-29)21-35(30,31)26-12-6-5-10-24(26)27/h2-12,19,22H,13-18,20-21H2,1H3
  • InChiKey: ODUUCTLYVCWWKP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-(1,1-dioxospiro[2H-benzothiophene-3,4'-piperidine]-1'-yl)-2-(2-thienyl)butyl]-N-methyl-benzenesulfonamide
  • N-[4-(1,1-dioxo-1'-spiro[2H-benzothiophene-3,4'-piperidine]yl)-2-(2-thienyl)butyl]-N-methylbenzenesulfonamide
  • N-[4-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-2-thiophen-2-yl-butyl]-N-methyl-benzenesulfonamide
  • N-[4-(1,1-diketospiro[2H-benzothiophene-3,4'-piperidine]-1'-yl)-2-(2-thienyl)butyl]-N-methyl-benzenesulfonamide
  • 10-{4-[Methyl(phenylsulfonyl)amino]-3-(2-thienyl)butyl}spiro[2,3-dihydrobenzo[b]thiophene-3,4'-piperidine]-1,1-dione
  • AIDS-094849
  • AIDS094849

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chemokine (C-C motif) receptor 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 metabotropic glutamate receptor 0.0163 0.0706 0.0516
Schistosoma mansoni glutamate receptor kainate 0.0137 0.0458 0.0218
Giardia lamblia Kinesin-5 0.0146 0.0546 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.0231 0.1369 0.1314
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.018 0.0873 0.0873
Brugia malayi Metabotropic glutamate receptor precursor. 0.0281 0.1846 1
Loa Loa (eye worm) kinesin-like protein KLP2 0.0146 0.0546 0.208
Echinococcus multilocularis glutamate receptor 2 0.0118 0.0277 0.0277
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.018 0.0873 0.0873
Schistosoma mansoni kinesin eg-5 0.0146 0.0546 0.0324
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.018 0.0873 0.0873
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0231 0.1369 0.1369
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0118 0.0277 0.0277
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0118 0.0277 0.0277
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0308 0.2111 0.2207
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0351 0.2526 0.2526
Schistosoma mansoni hypothetical protein 0.0979 0.8589 1
Loa Loa (eye worm) glutamate receptor 0.0281 0.1846 0.7282
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0238 0.1432 0.7723
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.018 0.0873 0.0873
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.018 0.0873 0.0873
Schistosoma mansoni glutamate receptor kainate 0.0137 0.0458 0.0218
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.018 0.0873 0.0873
Loa Loa (eye worm) hypothetical protein 0.0351 0.2526 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0113 0.0231 0.0231
Echinococcus granulosus glutamate receptor 2 0.009 0.0008 0.0008
Brugia malayi metabotropic glutamate receptor type 2 0.0163 0.0706 0.3732
Echinococcus granulosus metabotropic glutamate receptor 2 0.0231 0.1369 0.1369
Plasmodium vivax kinesin-5 0.0146 0.0546 0.5
Echinococcus multilocularis kinesin family 1 0.1125 1 1
Echinococcus multilocularis glutamate receptor 2 0.009 0.0008 0.0008
Loa Loa (eye worm) glutamate receptor 0.012 0.0291 0.106
Entamoeba histolytica kinesin, putative 0.0146 0.0546 0.5
Brugia malayi Kinesin motor domain containing protein 0.0146 0.0546 0.2857
Toxoplasma gondii kinesin motor domain-containing protein 0.0146 0.0546 0.5
Echinococcus granulosus glutamate receptor 2 0.0118 0.0277 0.0277
Plasmodium falciparum kinesin-5 0.0146 0.0546 0.5
Echinococcus granulosus metabotropic glutamate receptor 5 0.0351 0.2526 0.2526

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 110 nM Inhibitory activity against specific binding of [125I]-MIP-1 alpha to human CCR5 receptor. ChEMBL. 11206474
IC50 (binding) = 110 nM Inhibitory activity against specific binding of [125I]-MIP-1 alpha to human CCR5 receptor. ChEMBL. 11206474

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

1 literature reference was collected for this gene.

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