Detailed information for compound 413077

Basic information

Technical information
  • TDR Targets ID: 413077
  • Name: 1-[(4-methoxyphenyl)methyl]-N-[5-[4-(2-methox yphenyl)piperazin-1-yl]pentyl]-5-methyltriazo le-4-carboxamide
  • MW: 506.64 | Formula: C28H38N6O3
  • H donors: 1 H acceptors: 3 LogP: 3.94 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)Cn1nnc(c1C)C(=O)NCCCCCN1CCN(CC1)c1ccccc1OC
  • InChi: 1S/C28H38N6O3/c1-22-27(30-31-34(22)21-23-11-13-24(36-2)14-12-23)28(35)29-15-7-4-8-16-32-17-19-33(20-18-32)25-9-5-6-10-26(25)37-3/h5-6,9-14H,4,7-8,15-21H2,1-3H3,(H,29,35)
  • InChiKey: NLDBOKLMUAUKIM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(4-methoxyphenyl)methyl]-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyl-triazole-4-carboxamide
  • 1-[(4-methoxyphenyl)methyl]-N-[5-[4-(2-methoxyphenyl)-1-piperazinyl]pentyl]-5-methyl-4-triazolecarboxamide
  • 1-[(4-methoxyphenyl)methyl]-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyl-1,2,3-triazole-4-carboxamide
  • N-[5-[4-(2-methoxyphenyl)piperazino]pentyl]-5-methyl-1-p-anisyl-triazole-4-carboxamide
  • 1-(4-methoxybenzyl)-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyl-triazole-4-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Homo sapiens dopamine receptor D3 Starlite/ChEMBL References
Homo sapiens dopamine receptor D4 Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0061 0.5 0.5
Schistosoma mansoni transient receptor potential channel 0.0061 0.5 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0061 0.5 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0061 0.5 0.5
Echinococcus multilocularis short transient receptor potential channel 6 0.0061 0.5 0.5
Echinococcus granulosus short transient receptor potential channel 6 0.0061 0.5 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0061 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -7.77 Binding affinity to dopamine D2 ChEMBL. 17266201
Ki (binding) = -7.06 Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membrane ChEMBL. 17266201
Ki (binding) = -6.57 Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell membrane ChEMBL. 17266201
Ki (binding) = 2.7 nM Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay ChEMBL. 26299826
Ki (binding) = 93 nM Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes by radioligand competition binding assay ChEMBL. 26299826
Log Ki (binding) = 6.57 Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell membrane ChEMBL. 17266201
Log Ki (binding) = 7.06 Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membrane ChEMBL. 17266201
Log Ki (binding) = 7.77 Binding affinity to dopamine D2 ChEMBL. 17266201
Selectivity ratio (binding) = -0.71 Selectivity for dopamine D3 over dopamine D2 ChEMBL. 17266201
Selectivity ratio (binding) = 0.49 Selectivity for dopamine D3 over dopamine D4 ChEMBL. 17266201

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

2 literature references were collected for this gene.

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