Detailed information for compound 414882

Basic information

Technical information
  • TDR Targets ID: 414882
  • Name: N-[2-(4-benzylpiperidine-1-carbonyl)-1H-indol -6-yl]methanesulfonamide
  • MW: 411.517 | Formula: C22H25N3O3S
  • H donors: 2 H acceptors: 3 LogP: 3.51 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc2c([nH]1)cc(cc2)NS(=O)(=O)C)N1CCC(CC1)Cc1ccccc1
  • InChi: 1S/C22H25N3O3S/c1-29(27,28)24-19-8-7-18-14-21(23-20(18)15-19)22(26)25-11-9-17(10-12-25)13-16-5-3-2-4-6-16/h2-8,14-15,17,23-24H,9-13H2,1H3
  • InChiKey: WTECNPFZKVXOSX-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-[(4-benzyl-1-piperidinyl)-oxomethyl]-1H-indol-6-yl]methanesulfonamide
  • N-[2-[4-(phenylmethyl)piperidin-1-yl]carbonyl-1H-indol-6-yl]methanesulfonamide
  • N-[2-[4-(phenylmethyl)piperidine-1-carbonyl]-1H-indol-6-yl]methanesulfonamide
  • N-[2-[oxo-[4-(phenylmethyl)-1-piperidinyl]methyl]-1H-indol-6-yl]methanesulfonamide
  • N-[2-[4-(benzyl)piperidine-1-carbonyl]-1H-indol-6-yl]methanesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate [NMDA] receptor subunit epsilon 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus glutamate NMDA receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Echinococcus multilocularis glutamate (NMDA) receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Schistosoma japonicum ko:K05314 glutamate receptor, ionotropic, N-methyl-D-aspartate 2, invertebrate, putative Get druggable targets OG5_129290 All targets in OG5_129290
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_129290 All targets in OG5_129290

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
Echinococcus multilocularis tissue type plasminogen activator 0.0558 1 1
Echinococcus multilocularis acetylcholinesterase 0.0285 0.2553 0.2553
Loa Loa (eye worm) hypothetical protein 0.0558 1 1
Echinococcus granulosus tissue type plasminogen activator 0.0558 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0558 1 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0285 0.2553 0.2553
Brugia malayi Kringle domain containing protein 0.0558 1 1
Echinococcus granulosus carboxylesterase 5A 0.0285 0.2553 0.2553
Plasmodium falciparum cysteine repeat modular protein 1 0.0558 1 0.5
Loa Loa (eye worm) carboxylesterase 0.0285 0.2553 0.2553
Toxoplasma gondii kringle domain-containing protein 0.0558 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0285 0.2553 0.2553
Echinococcus granulosus acetylcholinesterase 0.0285 0.2553 0.2553
Schistosoma mansoni hypothetical protein 0.0558 1 1
Brugia malayi Carboxylesterase family protein 0.0285 0.2553 0.2553
Mycobacterium ulcerans hypothetical protein 0.0191 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0285 0.2553 0.2553
Leishmania major hypothetical protein, conserved 0.0558 1 0.5
Loa Loa (eye worm) TK/ROR protein kinase 0.0558 1 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0558 1 0.5
Brugia malayi Carboxylesterase family protein 0.0285 0.2553 0.2553
Onchocerca volvulus 0.0558 1 1
Echinococcus granulosus acetylcholinesterase 0.0285 0.2553 0.2553
Echinococcus multilocularis acetylcholinesterase 0.0285 0.2553 0.2553
Loa Loa (eye worm) hypothetical protein 0.0285 0.2553 0.2553
Echinococcus multilocularis carboxylesterase 5A 0.0285 0.2553 0.2553

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9 nM Displacement of [3H]Ro 25,6981 from NR2B NMDA receptor in rat forebrain ChEMBL. 17290978
IC50 (binding) = 9 nM Displacement of [3H]Ro 25,6981 from NR2B NMDA receptor in rat forebrain ChEMBL. 17290978
IC50 (functional) = 30 nM Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration ChEMBL. 17290978
IC50 (functional) = 30 nM Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration ChEMBL. 17290978

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.