Detailed information for compound 281834

Basic information

Technical information
  • TDR Targets ID: 281834
  • Name: N-[1-[acetyl(methyl)amino]-3-(1H-indol-3-yl)p ropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetami de
  • MW: 447.573 | Formula: C26H33N5O2
  • H donors: 2 H acceptors: 2 LogP: 2.85 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC(Cc1c[nH]c2c1cccc2)CN(C(=O)C)C)CN1CCN(CC1)c1ccccc1
  • InChi: 1S/C26H33N5O2/c1-20(32)29(2)18-22(16-21-17-27-25-11-7-6-10-24(21)25)28-26(33)19-30-12-14-31(15-13-30)23-8-4-3-5-9-23/h3-11,17,22,27H,12-16,18-19H2,1-2H3,(H,28,33)
  • InChiKey: CZVUUZSFHSVFQZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[1-[[acetyl(methyl)amino]methyl]-2-(1H-indol-3-yl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
  • N-[1-[[acetyl(methyl)amino]methyl]-2-(1H-indol-3-yl)ethyl]-2-(4-phenyl-1-piperazinyl)acetamide
  • N-[1-[ethanoyl(methyl)amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)ethanamide
  • N-[1-[[acetyl(methyl)amino]methyl]-2-(1H-indol-3-yl)ethyl]-2-(4-phenylpiperazino)acetamide
  • N-[1-(acetyl-methylamino)-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
  • N-[1-[(acetyl-methyl-amino)methyl]-2-(1H-indol-3-yl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
  • N-[1-[(acetyl-methylamino)methyl]-2-(1H-indol-3-yl)ethyl]-2-(4-phenyl-1-piperazinyl)acetamide
  • N-[1-(ethanoyl-methyl-amino)-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tachykinin receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770
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
Brugia malayi hypothetical protein 0.0051 0.0637 0.1087
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0223 0.091
Loa Loa (eye worm) hypothetical protein 0.0051 0.0637 0.1087
Brugia malayi Pre-SET motif family protein 0.0206 0.4894 0.871
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0223 0.5
Onchocerca volvulus 0.0051 0.0637 0.1075
Brugia malayi Inositol-1 0.0036 0.0223 0.0346
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0637 0.0609
Loa Loa (eye worm) hypothetical protein 0.0174 0.4016 0.7138
Plasmodium vivax aspartyl proteinase, putative 0.0106 0.2153 0.2896
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0174 0.4016 0.7138
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0223 0.5
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0223 0.5
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0223 0.0264
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0223 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0637 0.0609
Plasmodium falciparum plasmepsin IX 0.0295 0.7362 1
Loa Loa (eye worm) inositol-1 0.0036 0.0223 0.0346
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0051 0.0637 0.1087
Schistosoma mansoni cathepsin D (A01 family) 0.0391 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0637 0.0609
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0637 0.0609
Schistosoma mansoni inositol monophosphatase 0.0036 0.0223 0.0194
Brugia malayi hypothetical protein 0.0051 0.0637 0.1087
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0106 0.2153 0.3538
Plasmodium falciparum plasmepsin I 0.0106 0.2153 0.2254
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0106 0.2153 0.2896
Schistosoma mansoni inositol monophosphatase 0.0036 0.0223 0.0194
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0051 0.0637 0.0828
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0223 0.1037
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0206 0.4894 0.871
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0106 0.2153 1
Toxoplasma gondii aspartyl protease 0.0051 0.0637 0.0828
Plasmodium falciparum plasmepsin II 0.0106 0.2153 0.2254
Plasmodium falciparum plasmepsin VI 0.0106 0.2153 0.2254
Brugia malayi follicle stimulating hormone receptor 0.0232 0.5614 1
Plasmodium vivax plasmepsin IV, putative 0.0106 0.2153 0.2896
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0106 0.2153 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0637 0.0609
Plasmodium vivax aspartyl proteinase, putative 0.0051 0.0637 0.0828
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0637 0.0609
Schistosoma mansoni memapsin-2 (A01 family) 0.0051 0.0637 0.0609
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0033 0.0118 0.5
Brugia malayi aspartic protease BmAsp-2, identical 0.0051 0.0637 0.1087
Loa Loa (eye worm) hypothetical protein 0.0106 0.2153 0.3802
Plasmodium vivax aspartyl protease, putative 0.0051 0.0637 0.0828
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0106 0.2153 0.2129
Trichomonas vaginalis set domain proteins, putative 0.0234 0.5678 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0637 0.0609
Plasmodium vivax plasmepsin V, putative 0.0051 0.0637 0.0828
Trichomonas vaginalis conserved hypothetical protein 0.0169 0.3885 0.6712
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0232 0.5614 1
Toxoplasma gondii aspartyl protease ASP1 0.0106 0.2153 0.2896
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0106 0.2153 0.3802
Brugia malayi aspartic protease BmAsp-1, identical 0.0051 0.0637 0.1087
Onchocerca volvulus 0.0234 0.5678 1
Plasmodium falciparum plasmepsin X 0.0295 0.7362 1
Plasmodium vivax aspartyl protease, putative 0.0295 0.7362 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0223 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.003 0.0139
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0223 0.5
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0033 0.0118 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0637 0.0609
Toxoplasma gondii aspartyl protease ASP3 0.0295 0.7362 1
Loa Loa (eye worm) aspartyl protease 6 0.0051 0.0637 0.1087
Plasmodium falciparum plasmepsin IV 0.0106 0.2153 0.2254
Onchocerca volvulus 0.0051 0.0637 0.1075
Plasmodium vivax aspartyl protease, putative 0.0295 0.7362 1
Brugia malayi Pepsin A precursor 0.0051 0.0637 0.1087
Brugia malayi Eukaryotic aspartyl protease family protein 0.0051 0.0637 0.1087
Loa Loa (eye worm) hypothetical protein 0.0051 0.0637 0.1087
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0223 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 5000 nM Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand ChEMBL. 8576917
IC50 (binding) > 5000 nM Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand ChEMBL. 8576917

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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