Detailed information for compound 455508

Basic information

Technical information
  • TDR Targets ID: 455508
  • Name: 2-[4-[[2-(4-acetylpiperazin-1-yl)-5-(2-oxopyr rolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]- 1-cyclohexylbenzimidazole-5-carboxylic acid
  • MW: 653.742 | Formula: C37H40FN5O5
  • H donors: 1 H acceptors: 5 LogP: 4.72 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)N1CCN(CC1)c1ccc(cc1COc1ccc(c(c1)F)c1nc2c(n1C1CCCCC1)ccc(c2)C(=O)O)N1CCCC1=O
  • InChi: 1S/C37H40FN5O5/c1-24(44)40-16-18-41(19-17-40)33-14-10-28(42-15-5-8-35(42)45)20-26(33)23-48-29-11-12-30(31(38)22-29)36-39-32-21-25(37(46)47)9-13-34(32)43(36)27-6-3-2-4-7-27/h9-14,20-22,27H,2-8,15-19,23H2,1H3,(H,46,47)
  • InChiKey: DOWXBZURQVMDGL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-[[2-(4-acetylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
  • 2-[4-[[2-(4-acetyl-1-piperazinyl)-5-(2-oxo-1-pyrrolidinyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexyl-5-benzimidazolecarboxylic acid
  • 1-cyclohexyl-2-[4-[[2-(4-ethanoylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluoro-phenyl]benzimidazole-5-carboxylic acid
  • 2-[4-[2-(4-acetylpiperazino)-5-(2-ketopyrrolidino)benzyl]oxy-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
  • 2-[4-[2-(4-acetylpiperazin-1-yl)-5-(2-ketopyrrolidin-1-yl)benzyl]oxy-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid

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
Trichomonas vaginalis thymidylate kinase, putative 0.0829 1 0.5
Trypanosoma brucei thymidylate kinase, putative 0.0829 1 0.5
Leishmania major thymidylate kinase-like protein 0.0829 1 1
Chlamydia trachomatis thymidylate kinase 0.0829 1 0.5
Schistosoma mansoni hypothetical protein 0.0829 1 1
Echinococcus multilocularis thymidylate kinase 0.0829 1 1
Plasmodium vivax thymidylate kinase, putative 0.0829 1 0.5
Echinococcus granulosus thymidylate kinase 0.0829 1 1
Schistosoma mansoni thymidylate kinase 0.0829 1 1
Schistosoma mansoni thymidylate kinase 0.0829 1 1
Giardia lamblia CDC8 0.0829 1 0.5
Mycobacterium ulcerans thymidylate kinase 0.0829 1 0.5
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0829 1 0.5
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0829 1 0.5
Trichomonas vaginalis thymidylate kinase, putative 0.0829 1 0.5
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0829 1 0.5
Trypanosoma cruzi thymidylate kinase, putative 0.0829 1 1
Entamoeba histolytica Thymidylate kinase, putative 0.0829 1 0.5
Treponema pallidum thymidylate kinase (tmk) 0.0829 1 0.5
Toxoplasma gondii thymidylate kinase 0.0829 1 0.5
Plasmodium falciparum thymidylate kinase 0.0829 1 0.5
Onchocerca volvulus Putative thymidylate kinase 0.0829 1 0.5
Trypanosoma brucei thymidylate kinase, putative 0.0829 1 0.5
Trypanosoma cruzi thymidylate kinase, putative 0.0829 1 1
Loa Loa (eye worm) thymidylate kinase 0.0829 1 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 20 uM Cytotoxicity against Huh-5-2 cells ChEMBL. 17383878
CC50 (ADMET) > 20 uM Cytotoxicity against Huh-5-2 cells ChEMBL. 17383878
EC50 (functional) = 0.95 uM Antiviral activity against HCV in Huh-5-2 cells by replicon assay ChEMBL. 17383878
IC50 (binding) = 0.11 uM Inhibition of HCV NS5B polymerase ChEMBL. 17383878
Ratio (functional) = 8.6 Ratio of IC50 for HCV NS5B polymerase to EC50 of HCV ChEMBL. 17383878

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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