Detailed information for compound 107446

Basic information

Technical information
  • TDR Targets ID: 107446
  • Name: 2-[[4-[(4-methylphenyl)methyl]piperidin-1-yl] methyl]-3H-benzimidazol-5-ol
  • MW: 335.443 | Formula: C21H25N3O
  • H donors: 2 H acceptors: 2 LogP: 4.07 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)CC1CCN(CC1)Cc1nc2c([nH]1)ccc(c2)O
  • InChi: 1S/C21H25N3O/c1-15-2-4-16(5-3-15)12-17-8-10-24(11-9-17)14-21-22-19-7-6-18(25)13-20(19)23-21/h2-7,13,17,25H,8-12,14H2,1H3,(H,22,23)
  • InChiKey: ZWNYMQUDJJSSIS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[4-(p-tolylmethyl)-1-piperidyl]methyl]-3H-benzimidazol-5-ol
  • 2-[[4-(p-tolylmethyl)-1-piperidinyl]methyl]-3H-benzimidazol-5-ol
  • 2-[[4-(4-methylbenzyl)piperidino]methyl]-3H-benzimidazol-5-ol
  • 2-[[4-[(4-methylphenyl)methyl]-1-piperidyl]methyl]-3H-benzimidazol-5-ol
  • 2-[[4-[(4-methylphenyl)methyl]-1-piperidinyl]methyl]-3H-benzimidazol-5-ol
  • 2-[[4-(4-methylbenzyl)-1-piperidyl]methyl]-3H-benzimidazol-5-ol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Adrenergic receptor alpha-1 Starlite/ChEMBL References
Homo sapiens glutamate receptor, ionotropic, N-methyl D-aspartate 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum expressed protein Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
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 granulosus nmda type glutamate receptor 0.01 0.7674 0.9482
Echinococcus multilocularis nmda type glutamate receptor 0.01 0.7674 0.9482
Echinococcus multilocularis glutamate receptor 2 0.0029 0.0861 0.1063
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0029 0.0861 0.1063
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0029 0.0861 0.1063
Echinococcus granulosus glutamate receptor NMDA 0.0095 0.7233 0.8937
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0029 0.0861 0.1063
Loa Loa (eye worm) glutamate receptor 1 0.0024 0.0419 0.5
Echinococcus multilocularis glutamate receptor NMDA 0.0095 0.7233 0.8937
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0029 0.0861 0.1063
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0029 0.0861 0.1063
Echinococcus granulosus glutamate receptor 2 0.0029 0.0861 0.1063
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0024 0.0419 0.0518
Brugia malayi Glutamate receptor 2 precursor 0.0024 0.0419 0.5
Echinococcus multilocularis glutamate receptor 2 0.0024 0.0419 0.0518
Brugia malayi Glutamate receptor 1 precursor 0.0024 0.0419 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0029 0.0861 0.1063
Echinococcus granulosus nmda type glutamate receptor 0.0104 0.8094 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0029 0.0861 0.1063
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0029 0.0861 0.1063
Echinococcus granulosus glutamate NMDA receptor subunit 0.0024 0.0419 0.0518
Loa Loa (eye worm) glutamate receptor 2 0.0024 0.0419 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0104 0.8094 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.7 nM In vitro inhibition of Glu/Gly stimulated [Ca2+] influx in LtK-cells expressing the hNR1a/NR2B receptor ChEMBL. 15056006
IC50 (functional) = 5.7 nM In vitro inhibition of Glu/Gly stimulated [Ca2+] influx in LtK-cells expressing the hNR1a/NR2B receptor ChEMBL. 15056006
IC50 (binding) = 830 nM In vitro inhibitory activity against alpha-1 adrenergic receptor binding to rat brain membranes ChEMBL. 15056006
IC50 (binding) = 830 nM In vitro inhibitory activity against alpha-1 adrenergic receptor binding to rat brain membranes ChEMBL. 15056006
IP (binding) = 390 nM In vitro inhibition of MK-499 binding to hERG in HEK293 cells ChEMBL. 15056006
IP (binding) = 390 nM In vitro inhibition of MK-499 binding to hERG in HEK293 cells ChEMBL. 15056006
Ki (binding) = 0.4 nM Compound was evaluated for in vitro inhibition of [3H]-[(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells ChEMBL. 15056006
Ki (binding) = 0.4 nM Compound was evaluated for in vitro inhibition of [3H]-[(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells ChEMBL. 15056006

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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