Detailed information for compound 311113

Basic information

Technical information
  • TDR Targets ID: 311113
  • Name: 6-(4-methylpiperazin-1-yl)-2-(2-naphthalen-2- yl-3H-benzimidazol-5-yl)-1H-benzimidazole
  • MW: 458.557 | Formula: C29H26N6
  • H donors: 2 H acceptors: 2 LogP: 5.56 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)cccc2
  • InChi: 1S/C29H26N6/c1-34-12-14-35(15-13-34)23-9-11-25-27(18-23)33-29(31-25)22-8-10-24-26(17-22)32-28(30-24)21-7-6-19-4-2-3-5-20(19)16-21/h2-11,16-18H,12-15H2,1H3,(H,30,32)(H,31,33)
  • InChiKey: FJXFKDPHPUCTJZ-UHFFFAOYSA-N  

Network

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Synonyms

  • 6-(4-methylpiperazin-1-yl)-2-[2-(2-naphthyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
  • 6-(4-methyl-1-piperazinyl)-2-[2-(2-naphthalenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
  • 6-(4-methylpiperazino)-2-[2-(2-naphthyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
  • 6-(4-methyl-1-piperazinyl)-2-[2-(2-naphthyl)-3H-benzimidazol-5-yl]-1H-benzimidazole

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Leishmania major glycerol uptake protein, putative 0.0108 0.0685 0.5
Loa Loa (eye worm) MBOAT family protein 0.0108 0.0685 0.0685
Entamoeba histolytica vacuolar protein sorting 26 0.0108 0.0685 0.5
Trypanosoma cruzi GUP1, putative 0.0108 0.0685 0.5
Loa Loa (eye worm) hypothetical protein 0.1101 1 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.0685 0.0685
Toxoplasma gondii hypothetical protein 0.0108 0.0685 1
Brugia malayi MBOAT family protein 0.0108 0.0685 1
Loa Loa (eye worm) hhat protein 0.0108 0.0685 0.0685
Trypanosoma cruzi glycerol uptake protein, putative 0.0108 0.0685 0.5
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0108 0.0685 1
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0108 0.0685 0.5
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.0108 0.0685 0.0685
Loa Loa (eye worm) hypothetical protein 0.0108 0.0685 0.0685
Brugia malayi MBOAT family protein 0.0108 0.0685 1
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0108 0.0685 0.0685
Echinococcus granulosus o acyltransferase membrane bound domain 0.0108 0.0685 0.0685
Trypanosoma cruzi glycerol uptake protein, putative 0.0108 0.0685 0.5
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0108 0.0685 0.0685
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0411 0.3528 0.3528
Loa Loa (eye worm) hypothetical protein 0.0108 0.0685 0.0685
Trichomonas vaginalis conserved hypothetical protein 0.0108 0.0685 1
Loa Loa (eye worm) hypothetical protein 0.0993 0.8992 0.8992
Brugia malayi MBOAT family protein 0.0108 0.0685 1
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0108 0.0685 0.0685
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0108 0.0685 0.0685
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0108 0.0685 0.0685
Brugia malayi Hhat protein 0.0108 0.0685 1
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0108 0.0685 0.0685
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0108 0.0685 0.0685
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0108 0.0685 0.0685
Schistosoma mansoni zinc finger protein 0.0108 0.0685 0.0685
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.0108 0.0685 0.0685
Trichomonas vaginalis porcupine, putative 0.0108 0.0685 1
Schistosoma mansoni sterol O-acyltransferase 1 0.1101 1 1
Echinococcus granulosus o acyltransferase membrane bound domain 0.0108 0.0685 0.0685
Schistosoma mansoni hypothetical protein 0.0108 0.0685 0.0685
Leishmania major glycerol uptake protein, putative 0.0108 0.0685 0.5
Loa Loa (eye worm) MBOAT family protein 0.0108 0.0685 0.0685
Trypanosoma brucei glycerol uptake protein, putative 0.0108 0.0685 0.5
Echinococcus granulosus o acyltransferase membrane bound domain 0.0108 0.0685 0.0685
Trichomonas vaginalis conserved hypothetical protein 0.0108 0.0685 1
Loa Loa (eye worm) MBOAT family protein 0.0108 0.0685 0.0685
Entamoeba histolytica hypothetical protein 0.0108 0.0685 0.5
Brugia malayi MBOAT family protein 0.0108 0.0685 1
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0108 0.0685 0.0685
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0108 0.0685 1
Trypanosoma cruzi GUP1, putative 0.0108 0.0685 0.5
Leishmania major glycerol uptake protein, putative 0.0108 0.0685 0.5
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.0108 0.0685 0.0685
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0108 0.0685 0.0685
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0108 0.0685 1
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0108 0.0685 0.5
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0108 0.0685 0.0685
Schistosoma mansoni memapsin-2 (A01 family) 0.0858 0.7722 0.7722
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0108 0.0685 0.0685
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0108 0.0685 0.0685
Trichomonas vaginalis conserved hypothetical protein 0.0108 0.0685 1
Onchocerca volvulus 0.0108 0.0685 1
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0108 0.0685 1
Treponema pallidum alginate O-acetylation protein (algI) 0.0108 0.0685 0.5
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0108 0.0685 0.0685
Brugia malayi diacylglycerol acyltransferase 0.0108 0.0685 1
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.0108 0.0685 0.0685
Trypanosoma cruzi glycerol uptake protein, putative 0.0108 0.0685 0.5
Leishmania major glycerol uptake protein, putative 0.0108 0.0685 0.5
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.0108 0.0685 0.0685
Schistosoma mansoni retinoic acid receptor RXR 0.0427 0.3679 0.3679
Brugia malayi MBOAT family protein 0.0108 0.0685 1
Entamoeba histolytica hypothetical protein, conserved 0.0108 0.0685 0.5
Leishmania major glycerol uptake protein, putative 0.0108 0.0685 0.5
Echinococcus multilocularis sterol O acyltransferase 1 0.1101 1 1
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0108 0.0685 0.0685
Trichomonas vaginalis transmembrane protein nessy, putative 0.0108 0.0685 1
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0108 0.0685 0.5
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0108 0.0685 0.0685
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0427 0.3679 0.3679
Loa Loa (eye worm) hhat protein 0.0108 0.0685 0.0685
Leishmania major hypothetical protein, conserved 0.0108 0.0685 0.5
Trypanosoma brucei glycerol uptake protein, putative 0.0108 0.0685 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.11 uM Cytotoxicity against human lymphoblast cell line RPMI 8402 ChEMBL. 8632422
IC50 (functional) = 0.11 uM Cytotoxicity against human lymphoblast cell line RPMI 8402 ChEMBL. 8632422
REC (binding) = 10 Effective concentration against Topoisomerase-I (purified from calf thymus gland) mediated DNA cleavage relative to Hoechst 33342 ChEMBL. 8632422

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 8632422

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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