Detailed information for compound 352878

Basic information

Technical information
  • TDR Targets ID: 352878
  • Name: 2-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]me thyl]-2-oxobenzimidazol-1-yl]methyl]benzoic a cid
  • MW: 468.547 | Formula: C28H28N4O3
  • H donors: 1 H acceptors: 4 LogP: 4.62 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CCn1c(nc2c1cccc2)Cn1c(=O)n(c2c1cccc2)Cc1ccccc1C(=O)O)C
  • InChi: 1S/C28H28N4O3/c1-19(2)15-16-30-23-12-6-5-11-22(23)29-26(30)18-32-25-14-8-7-13-24(25)31(28(32)35)17-20-9-3-4-10-21(20)27(33)34/h3-14,19H,15-18H2,1-2H3,(H,33,34)
  • InChiKey: JDGHYRMGWWQEDW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[3-[(1-isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
  • 2-[[3-[(1-isopentyl-2-benzimidazolyl)methyl]-2-oxo-1-benzimidazolyl]methyl]benzoic acid
  • 2-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
  • 2-[[3-[(1-isoamylbenzimidazol-2-yl)methyl]-2-keto-benzimidazol-1-yl]methyl]benzoic acid
  • AIDS-348722
  • AIDS348722
  • Benzoic acid, 2-[[2,3-dihydro-3-[[1-(3-methylbutyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-1H-benzimidazol-1-yl]methyl]-

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
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0012 0.0049
Onchocerca volvulus 0.0029 0.0257 0.091
Schistosoma mansoni thyroid hormone receptor 0.001 0.0012 0.0035
Echinococcus multilocularis protein patched 0.0042 0.041 0.0413
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0012 0.0012
Onchocerca volvulus Huntingtin homolog 0.0121 0.1405 0.4979
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.0012 0.0043
Loa Loa (eye worm) hypothetical protein 0.001 0.0012 0.0049
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0012 0.0035
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.0012 0.0043
Loa Loa (eye worm) hypothetical protein 0.0051 0.0528 0.2142
Plasmodium vivax SET domain protein, putative 0.0029 0.0257 1
Schistosoma mansoni nuclear hormone receptor 0.001 0.0012 0.0035
Schistosoma mansoni hypothetical protein 0.004 0.0391 0.1133
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0083 0.0083
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0012 0.0049
Schistosoma mansoni coup transcription factor 0.001 0.0012 0.0035
Loa Loa (eye worm) hypothetical protein 0.001 0.0012 0.0049
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0205 0.2465 1
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0012 0.0035
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.041 0.1665
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0012 0.0049
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0012 0.0035
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0012 0.0049
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0083 0.0083
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0012 0.0035
Brugia malayi CHE-14 protein 0.0042 0.041 0.1665
Echinococcus granulosus Niemann Pick C1 protein 0.0097 0.1107 0.3202
Brugia malayi isocitrate dehydrogenase 0.0016 0.0083 0.0335
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0012 0.0049
Onchocerca volvulus Bile acid receptor homolog 0.001 0.0012 0.0043
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0257 0.0258
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0083 0.5
Echinococcus granulosus geminin 0.0167 0.1986 0.5747
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0016 0.0083 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0012 0.0049
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0083 0.0335
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0083 0.0083
Entamoeba histolytica hypothetical protein 0.0035 0.0333 0.3006
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0012 0.0035
Loa Loa (eye worm) hypothetical protein 0.0029 0.0257 0.1041
Loa Loa (eye worm) hypothetical protein 0.001 0.0012 0.0049
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0012 0.0049
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0012 0.0012
Schistosoma mansoni hypothetical protein 0.0035 0.0333 0.0962
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0012 0.0035
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0012 0.0012
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.001 0.0012 0.0049
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0012 0.0012
Brugia malayi steroid hormone receptor 0.001 0.0012 0.0049
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0012 0.0012
Echinococcus granulosus sterol regulatory element binding protein 0.0042 0.041 0.1187
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0012 0.0049
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0012 0.0012
Echinococcus multilocularis sterol regulatory element binding protein 0.0042 0.041 0.0413
Echinococcus multilocularis Niemann Pick C1 protein 0.0097 0.1107 0.1114
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0083 0.0083
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.0804 1 1
Schistosoma mansoni hypothetical protein 0.0167 0.1986 0.5747
Trichomonas vaginalis set domain proteins, putative 0.0233 0.2822 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0012 0.0049
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0097 0.1107 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0083 0.0239
Echinococcus multilocularis expressed conserved protein 0.0091 0.1033 0.104
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0012 0.0035
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0012 0.0035
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0012 0.0035
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0016 0.0083 0.5
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0012 0.0049
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0012 0.0049
Echinococcus multilocularis Niemann Pick C1 protein 0.0139 0.163 0.1641
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0083 0.0083
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0012 0.0035
Onchocerca volvulus 0.0233 0.2822 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0243 0.0704
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0012 0.0049
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0083 0.0335
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0016 0.0083 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0012 0.0049
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0012 0.0049
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.1366 0.5541
Onchocerca volvulus Huntingtin homolog 0.0121 0.1405 0.4979
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0012 0.0049
Echinococcus granulosus FTZ F1 alpha 0.001 0.0012 0.0035
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0012 0.0012
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0012 0.0049
Brugia malayi nuclear hormone receptor 0.001 0.0012 0.0049
Echinococcus granulosus Niemann Pick C1 protein 0.0139 0.163 0.4716
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0333 0.0962
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0012 0.0012
Schistosoma mansoni patched 1 0.0042 0.041 0.1187
Entamoeba histolytica hypothetical protein 0.0035 0.0333 0.3006
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0257 0.0743
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0012 0.0035
Entamoeba histolytica hypothetical protein 0.0035 0.0333 0.3006
Schistosoma mansoni thyroid hormone receptor 0.001 0.0012 0.0035
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0098 0.1126 0.3256
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0798 0.9933 1
Brugia malayi MH2 domain containing protein 0.0118 0.1366 0.5541
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0012 0.0049
Schistosoma mansoni hypothetical protein 0.0167 0.1986 0.5747
Loa Loa (eye worm) hypothetical protein 0.0121 0.1405 0.5698
Echinococcus multilocularis protein dispatched 1 0.0047 0.0484 0.0488
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0257 0.0743
Loa Loa (eye worm) hypothetical protein 0.001 0.0012 0.0049
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0012 0.0035
Entamoeba histolytica hypothetical protein 0.0035 0.0333 0.3006
Echinococcus multilocularis geminin 0.0167 0.1986 0.2
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0012 0.0049
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0083 0.5
Brugia malayi Pre-SET motif family protein 0.0029 0.0257 0.1041
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0012 0.0035
Brugia malayi hypothetical protein 0.0035 0.0333 0.1349
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0012 0.0035
Echinococcus granulosus Protein patched homolog 1 0.0042 0.041 0.1187
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.1366 0.5541
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0012 0.0049
Mycobacterium ulcerans proteasome PrcA 0.0804 1 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0012 0.0049
Loa Loa (eye worm) hypothetical protein 0.001 0.0012 0.0049
Schistosoma mansoni hypothetical protein 0.0284 0.3456 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0333 0.0335
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0012 0.0049
Loa Loa (eye worm) hypothetical protein 0.0042 0.041 0.1665
Echinococcus multilocularis X box binding protein 1 0.0284 0.3456 0.3479
Loa Loa (eye worm) hypothetical protein 0.0097 0.1107 0.4489
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0083 0.0239
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0333 0.0962
Brugia malayi nuclear receptor NHR-88 0.001 0.0012 0.0049
Schistosoma mansoni hypothetical protein 0.004 0.0391 0.1133
Brugia malayi hypothetical protein 0.0121 0.1405 0.5698
Schistosoma mansoni hypothetical protein 0.004 0.0391 0.1133
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0012 0.0035
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0012 0.0049
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0012 0.0035
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0257 0.0743
Echinococcus granulosus X box binding protein 1 0.0284 0.3456 1
Echinococcus granulosus expressed conserved protein 0.0091 0.1033 0.2988
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0012 0.0049
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0012 0.0049
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0012 0.0049
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0257 0.0258
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0257 0.0743
Loa Loa (eye worm) hypothetical protein 0.001 0.0012 0.0049
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0257 1
Schistosoma mansoni hypothetical protein 0.004 0.0391 0.1133
Brugia malayi ecdysteroid receptor 0.001 0.0012 0.0049
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0257 0.0743
Brugia malayi Pre-SET motif family protein 0.0205 0.2465 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.1405 0.5698
Giardia lamblia Hypothetical protein 0.0009 0 0.5
Brugia malayi Niemann-Pick C1 protein precursor 0.0097 0.1107 0.4489
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0012 0.0035
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0083 0.5
Onchocerca volvulus 0.001 0.0012 0.0043

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 15.7 uM Cytotoxicity against human Hep2 cells infected with RSV Long strain ChEMBL. 16368233
CC50 (functional) = 15.7 uM Cytotoxicity against human Hep2 cells infected with RSV Long strain ChEMBL. 16368233
EC50 (functional) = 0.011 uM Antiviral activity against RSV Long strain in human Hep2 cells ChEMBL. 16368233
Ratio CC50/EC50 (functional) = 1427 Therapeutic index (CC50/EC50) for RSV infected Hep2 cells ChEMBL. 16368233

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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