Detailed information for compound 461065

Basic information

Technical information
  • TDR Targets ID: 461065
  • Name: 5-(4-methylpiperazin-1-yl)-2-nitro-N-phenethy laniline
  • MW: 340.419 | Formula: C19H24N4O2
  • H donors: 1 H acceptors: 2 LogP: 4.18 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)c1ccc(c(c1)NCCc1ccccc1)[N+](=O)[O-]
  • InChi: 1S/C19H24N4O2/c1-21-11-13-22(14-12-21)17-7-8-19(23(24)25)18(15-17)20-10-9-16-5-3-2-4-6-16/h2-8,15,20H,9-14H2,1H3
  • InChiKey: DVVLFHJJRRSZPW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(4-methylpiperazin-1-yl)-2-nitro-N-phenethyl-aniline
  • 5-(4-methyl-1-piperazinyl)-2-nitro-N-phenethylaniline
  • [5-(4-methylpiperazino)-2-nitro-phenyl]-phenethyl-amine
  • 5-(4-methylpiperazin-1-yl)-2-nitro-N-(2-phenylethyl)aniline
  • 5-(4-methyl-1-piperazinyl)-2-nitro-N-(2-phenylethyl)aniline
  • [5-(4-methylpiperazin-1-yl)-2-nitro-phenyl]-(2-phenylethyl)amine
  • STK148702
  • Oprea1_460626

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 6, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_145685 All targets in OG5_145685
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_145685 All targets in OG5_145685
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 gamma-secretase subunit aph-1 0.5378 1 1
Trypanosoma cruzi Aph-1 protein, putative 0.2095 0.3641 1
Echinococcus granulosus presenilin enhancer 2 0.0579 0.0703 0.0548
Echinococcus granulosus gamma secretase subunit aph 1 0.5378 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.1003 0.1524 0.1383
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1003 0.1524 0.1383
Echinococcus granulosus presenilin 0.0617 0.0777 0.0623
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0617 0.0777 1
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0617 0.0777 1
Brugia malayi Presenilin family protein 0.0617 0.0777 0.0777
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0617 0.0777 0.0623
Trypanosoma cruzi Aph-1 protein, putative 0.2095 0.3641 1
Loa Loa (eye worm) hypothetical protein 0.0301 0.0164 0.0164
Trypanosoma brucei Aph-1 protein, putative 0.2095 0.3641 1
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0617 0.0777 0.5
Echinococcus multilocularis presenilin enhancer 2 0.0579 0.0703 0.0548
Toxoplasma gondii hypothetical protein 0.0216 0 0.5
Echinococcus multilocularis presenilin 0.0617 0.0777 0.0623
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0617 0.0777 1
Brugia malayi hypothetical protein 0.0301 0.0164 0.0164
Entamoeba histolytica presenilin 1 peptidase, putative 0.0617 0.0777 0.5
Echinococcus multilocularis gamma secretase subunit aph 1 0.5378 1 1
Brugia malayi gamma-secretase subunit pen-2 0.0579 0.0703 0.0703
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0579 0.0703 0.0703
Brugia malayi hypothetical protein 0.0301 0.0164 0.0164
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.5378 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 119 nM Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells ChEMBL. 17892934
Ki (binding) = 119 nM Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells ChEMBL. 17892934

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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