Detailed information for compound 161187

Basic information

Technical information
  • TDR Targets ID: 161187
  • Name: 2-(3H-benzimidazol-5-yl)-6-(6-naphthalen-2-yl -1H-benzimidazol-2-yl)-1H-benzimidazole
  • MW: 476.531 | Formula: C31H20N6
  • H donors: 3 H acceptors: 3 LogP: 6.82 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc2c(c1)cc(cc2)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc[nH]2
  • InChi: 1S/C31H20N6/c1-2-4-19-13-20(6-5-18(19)3-1)21-7-11-25-28(14-21)36-31(34-25)23-9-12-26-29(16-23)37-30(35-26)22-8-10-24-27(15-22)33-17-32-24/h1-17H,(H,32,33)(H,34,36)(H,35,37)
  • InChiKey: MMYXMQFOAROZIY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(3H-benzimidazol-5-yl)-6-[6-(2-naphthyl)-1H-benzimidazol-2-yl]-1H-benzimidazole
  • 2-(3H-benzimidazol-5-yl)-6-[6-(2-naphthalenyl)-1H-benzimidazol-2-yl]-1H-benzimidazole
  • 2-[2-(3H-benzimidazol-5-yl)-3H-benzimidazol-5-yl]-6-naphthalen-2-yl-1H-benzimidazole
  • 2-[2-(3H-benzimidazol-5-yl)-3H-benzimidazol-5-yl]-6-(2-naphthyl)-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
Echinococcus granulosus geminin 0.017 0.0484 0.138
Trichomonas vaginalis D-aminoacylase, putative 0.023 0.0726 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.023 0.0726 0.1223
Loa Loa (eye worm) hypothetical protein 0.023 0.0726 1
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0676 0.2528 1
Loa Loa (eye worm) hypothetical protein 0.022 0.0688 0.9473
Trichomonas vaginalis penicillin-binding protein, putative 0.023 0.0726 1
Trypanosoma cruzi hypothetical protein, conserved 0.023 0.0726 1
Loa Loa (eye worm) hypothetical protein 0.023 0.0726 1
Loa Loa (eye worm) hypothetical protein 0.022 0.0688 0.9473
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0165 0.0465 0.5503
Brugia malayi beta-lactamase family protein 0.023 0.0726 1
Schistosoma mansoni hypothetical protein 0.017 0.0484 0.0091
Mycobacterium ulcerans lipoprotein LpqF 0.0676 0.2528 0.1943
Toxoplasma gondii ABC1 family protein 0.023 0.0726 0.5
Brugia malayi ecdysteroid receptor 0.0182 0.0532 0.7331
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.023 0.0726 1
Loa Loa (eye worm) hypothetical protein 0.023 0.0726 1
Echinococcus multilocularis microtubule associated protein 2 0.0694 0.2603 0.8375
Echinococcus multilocularis beta LACTamase domain containing family member 0.023 0.0726 0.198
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.023 0.0726 0.1223
Trichomonas vaginalis esterase, putative 0.023 0.0726 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.0532 0.7331
Trichomonas vaginalis D-aminoacylase, putative 0.023 0.0726 1
Loa Loa (eye worm) beta-lactamase 0.023 0.0726 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0165 0.0465 0.5503
Trichomonas vaginalis penicillin-binding protein, putative 0.023 0.0726 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0165 0.0465 0.109
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0676 0.2528 0.3604
Trichomonas vaginalis D-aminoacylase, putative 0.023 0.0726 1
Onchocerca volvulus 0.0198 0.0599 0.3441
Loa Loa (eye worm) hypothetical protein 0.023 0.0726 1
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0165 0.0465 0.1301
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.1408 0.5485 0.5132
Echinococcus granulosus microtubule associated protein 2 0.0694 0.2603 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.1468 0.5726 1
Schistosoma mansoni microtubule-associated protein tau 0.0694 0.2603 1
Schistosoma mansoni hypothetical protein 0.017 0.0484 0.0091
Leishmania major hypothetical protein, conserved 0.023 0.0726 1
Onchocerca volvulus 0.023 0.0726 1
Loa Loa (eye worm) hypothetical protein 0.023 0.0726 1
Onchocerca volvulus 0.023 0.0726 1
Onchocerca volvulus 0.022 0.0688 0.8026
Plasmodium vivax hypothetical protein, conserved 0.023 0.0726 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.023 0.0726 1
Echinococcus multilocularis geminin 0.017 0.0484 0.1156
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.1408 0.5485 0.9518
Echinococcus granulosus beta LACTamase domain containing family member 0.023 0.0726 0.2365
Trypanosoma cruzi hypothetical protein, conserved 0.023 0.0726 1
Mycobacterium ulcerans hypothetical protein 0.2526 1 1
Trypanosoma brucei hypothetical protein, conserved 0.023 0.0726 0.1267
Entamoeba histolytica hypothetical protein, conserved 0.0165 0.0465 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.0165 0.0465 0.5
Giardia lamblia Rrm3p helicase 0.0165 0.0465 0.5
Brugia malayi beta-lactamase 0.023 0.0726 1
Loa Loa (eye worm) hypothetical protein 0.023 0.0726 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.022 0.0688 0.1044
Onchocerca volvulus 0.023 0.0726 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.022 0.0688 0.1044
Trypanosoma brucei beta lactamase 0.0676 0.2528 1
Brugia malayi Trypsin family protein 0.022 0.0688 0.9473
Brugia malayi beta-lactamase family protein 0.023 0.0726 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0813 0.308 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.08 uM Cytotoxicity of the compound was determined using human lymphoblast RPMI 8402 cells. ChEMBL. 9288163
IC50 (functional) = 0.08 uM Cytotoxicity of the compound was determined using human lymphoblast RPMI 8402 cells. ChEMBL. 9288163
REC (functional) = 1 Topoisomerase I mediated DNA cleavage ChEMBL. 9288163

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 9288163

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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