Detailed information for compound 429336

Basic information

Technical information
  • TDR Targets ID: 429336
  • Name: 4-(1-benzylindol-3-yl)-1-piperazin-1-ylbutan- 1-one
  • MW: 361.48 | Formula: C23H27N3O
  • H donors: 1 H acceptors: 1 LogP: 2.99 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCNCC1)CCCc1cn(c2c1cccc2)Cc1ccccc1
  • InChi: 1S/C23H27N3O/c27-23(25-15-13-24-14-16-25)12-6-9-20-18-26(17-19-7-2-1-3-8-19)22-11-5-4-10-21(20)22/h1-5,7-8,10-11,18,24H,6,9,12-17H2
  • InChiKey: XJTPCVXPIDTPDS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(1-benzylindol-3-yl)-1-piperazin-1-yl-butan-1-one
  • 4-(1-benzyl-3-indolyl)-1-(1-piperazinyl)-1-butanone
  • 4-[1-(phenylmethyl)indol-3-yl]-1-piperazin-1-yl-butan-1-one
  • 4-(1-benzylindol-3-yl)-1-piperazino-butan-1-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Arachidonate 5-lipoxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
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
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0156 0.0788 0.7455
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0889 1 1
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0172 0.0989 0.04
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0156 0.0788 0.7455
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0172 0.0989 0.2287
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0391 0.3736 0.822
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0889 1 1
Plasmodium vivax P-type ATPase4, putative 0.0172 0.0989 0.5
Echinococcus multilocularis nervana 2 0.0889 1 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0156 0.0788 0.7455
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0889 1 1
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0156 0.0788 0.7455
Loa Loa (eye worm) hypothetical protein 0.0889 1 1
Echinococcus granulosus nervana 2 0.0735 0.8068 0.7942
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0172 0.0989 0.04
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0172 0.0989 1
Loa Loa (eye worm) hypothetical protein 0.0352 0.325 0.3112
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0889 1 1
Echinococcus granulosus calcium transporting atpase 0.0172 0.0989 0.04
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0172 0.0989 0.0922
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0391 0.3736 0.3608
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0735 0.8068 0.7942
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0889 1 1
Schistosoma mansoni ATPase 0.0156 0.0788 0.072
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0172 0.0989 1
Loa Loa (eye worm) hypothetical protein 0.0156 0.0788 0.06
Onchocerca volvulus 0.0889 1 1
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0172 0.0989 0.2018
Schistosoma mansoni ATPase 0.0156 0.0788 0.072
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0172 0.0989 1
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0172 0.0989 1
Brugia malayi Membrane calcium atpase protein 3 0.0172 0.0989 0.2018
Plasmodium vivax calcium-transporting ATPase, putative 0.0172 0.0989 0.5
Echinococcus multilocularis nervana 2 0.0735 0.8068 0.7942
Onchocerca volvulus 0.0735 0.8068 0.6596
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0735 0.8068 0.7942
Echinococcus multilocularis Ca2+ transporting ATPase plasma membrane 0.0172 0.0989 0.04
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.0172 0.0989 0.0922
Echinococcus granulosus Na:K ATPase alpha subunit 0.0453 0.4524 0.4167
Echinococcus granulosus nervana 2 0.0889 1 1
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0156 0.0788 0.7455
Echinococcus multilocularis calcium transporting atpase 0.0172 0.0989 0.04
Schistosoma mansoni transmemberane protein 0.0889 1 1
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0453 0.4524 0.4483
Loa Loa (eye worm) hypothetical protein 0.0281 0.2357 0.22
Leishmania major P-type ATPase, putative 0.0172 0.0989 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0156 0.0788 0.7755
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0453 0.4524 1
Echinococcus multilocularis sarco:endoplasmic reticulum calcium ATPase 0.0156 0.0788 0.0186
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.011 0.0201 0.0238
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0156 0.0788 0.7755
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0735 0.8068 0.8053
Echinococcus granulosus nervana 2 0.0889 1 1
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0172 0.0989 0.04
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0453 0.4524 0.4167
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0172 0.0989 0.04
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0172 0.0989 0.0922
Plasmodium falciparum calcium-transporting ATPase 0.0172 0.0989 0.5
Echinococcus granulosus Ca2 transporting ATPase plasma membrane 0.0172 0.0989 0.04
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0375 0.3535 0.5
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0453 0.4524 0.4483
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0889 1 1
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0172 0.0989 0.0922
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0172 0.0989 1
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0437 0.4324 1
Loa Loa (eye worm) hypothetical protein 0.0889 1 1
Echinococcus granulosus nervana 2 0.0735 0.8068 0.7942
Leishmania major calcium motive p-type ATPase, putative 0.0172 0.0989 1
Loa Loa (eye worm) hypothetical protein 0.0453 0.4524 0.4412
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0172 0.0989 1
Mycobacterium tuberculosis Possible metal cation transporting P-type ATPase CtpH 0.0094 0 0.5
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0735 0.8068 0.8053
Echinococcus multilocularis nervana 2 0.0889 1 1
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0156 0.0788 0.7455
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0172 0.0989 1
Schistosoma mansoni lipoxygenase 0.0142 0.0613 0.0543
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0172 0.0989 0.5
Toxoplasma gondii P-type ATPase4, putative 0.0172 0.0989 1
Echinococcus multilocularis plasma membrane calcium transporting ATPase 0.0172 0.0989 0.04
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0156 0.0788 0.7755
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0453 0.4524 0.4412
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0889 1 1
Leishmania major calcium-transporting ATPase, putative 0.0172 0.0989 1
Trypanosoma brucei calcium-translocating P-type ATPase 0.0172 0.0989 1
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0172 0.0989 0.0922
Echinococcus granulosus plasma membrane calcium transporting ATPase 0.0172 0.0989 0.04
Echinococcus granulosus sarco:endoplasmic reticulum calcium ATPase 0.0156 0.0788 0.0186
Echinococcus multilocularis nervana 2 0.0735 0.8068 0.7942
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0172 0.0989 1
Loa Loa (eye worm) hypothetical protein 0.0304 0.2642 0.2491
Brugia malayi Na,K-ATPase alpha subunit 0.0453 0.4524 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.85 uM Inhibition of 5-LOX in rat peritoneal leukocytes ChEMBL. 17336065
IC50 (binding) = 0.85 uM Inhibition of 5-LOX in rat peritoneal leukocytes ChEMBL. 17336065
Inhibition (binding) = 95.4 % Inhibition of 5-LOX in rat peritoneal leukocytes at 5 uM ChEMBL. 17336065
Inhibition (binding) = 95.4 % Inhibition of 5-LOX in rat peritoneal leukocytes at 5 uM ChEMBL. 17336065

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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