Detailed information for compound 455528

Basic information

Technical information
  • TDR Targets ID: 455528
  • Name: 3-cyclohexyl-1-methyl-2-[4-[[2-morpholin-4-yl -5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]pheny l]indole-6-carboxylic acid
  • MW: 607.739 | Formula: C37H41N3O5
  • H donors: 1 H acceptors: 3 LogP: 6.36 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1CCCN1c1ccc(c(c1)COc1ccc(cc1)c1c(C2CCCCC2)c2c(n1C)cc(cc2)C(=O)O)N1CCOCC1
  • InChi: 1S/C37H41N3O5/c1-38-33-23-27(37(42)43)11-15-31(33)35(25-6-3-2-4-7-25)36(38)26-9-13-30(14-10-26)45-24-28-22-29(40-17-5-8-34(40)41)12-16-32(28)39-18-20-44-21-19-39/h9-16,22-23,25H,2-8,17-21,24H2,1H3,(H,42,43)
  • InChiKey: QYCXVNXIJCHDFN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-cyclohexyl-1-methyl-2-[4-[[2-morpholino-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid
  • 3-cyclohexyl-1-methyl-2-[4-[[2-morpholino-5-(2-oxo-1-pyrrolidinyl)phenyl]methoxy]phenyl]-6-indolecarboxylic acid
  • 3-cyclohexyl-2-[4-[5-(2-ketopyrrolidino)-2-morpholino-benzyl]oxyphenyl]-1-methyl-indole-6-carboxylic acid
  • 3-cyclohexyl-2-[4-[5-(2-ketopyrrolidin-1-yl)-2-morpholino-benzyl]oxyphenyl]-1-methyl-indole-6-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
Echinococcus granulosus RNA directed DNA polymerase 0.0081 0.0721 0.0717
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0072 0.0616 0.0612
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.09 1 0.5
Trichomonas vaginalis thymidylate kinase, putative 0.09 1 1
Treponema pallidum thymidylate kinase (tmk) 0.09 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0072 0.0616 0.0616
Trichomonas vaginalis AGC family protein kinase 0.0018 0.0004 0.0004
Echinococcus granulosus thymidylate kinase 0.09 1 1
Trypanosoma brucei thymidylate kinase, putative 0.09 1 1
Entamoeba histolytica hypothetical protein 0.0072 0.0616 0.0612
Schistosoma mansoni serine/threonine protein kinase 0.0032 0.0174 0.0169
Schistosoma mansoni hypothetical protein 0.09 1 1
Echinococcus granulosus NADH ubiquinone oxidoreductase 42 kDa subunit 0.0072 0.0616 0.0612
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0072 0.0616 0.0612
Trichomonas vaginalis AGC family protein kinase 0.0018 0.0004 0.0004
Brugia malayi protein kinase C II. 0.0032 0.0174 0.0169
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0072 0.0616 0.0612
Echinococcus multilocularis serine threonine protein kinase 0.0101 0.0948 0.0944
Echinococcus multilocularis RNA directed DNA polymerase 0.0081 0.0721 0.0717
Echinococcus granulosus protein kinase c iota type 0.003 0.0145 0.014
Echinococcus multilocularis thymidine kinase 0.032 0.3424 0.3421
Trichomonas vaginalis conserved hypothetical protein 0.0072 0.0616 0.0616
Echinococcus granulosus protein kinase C gamma type 0.0101 0.0948 0.0944
Toxoplasma gondii thymidylate kinase 0.09 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0072 0.0616 0.0612
Echinococcus multilocularis thymidylate kinase 0.09 1 1
Entamoeba histolytica hypothetical protein 0.0072 0.0616 0.0612
Entamoeba histolytica Thymidylate kinase, putative 0.09 1 1
Schistosoma mansoni thymidylate kinase 0.09 1 1
Echinococcus granulosus thymidine kinase 0.032 0.3424 0.3421
Chlamydia trachomatis thymidylate kinase 0.09 1 0.5
Trichomonas vaginalis AGC family protein kinase 0.0018 0.0004 0.0004
Echinococcus multilocularis protein kinase c iota type 0.003 0.0145 0.014
Trypanosoma cruzi thymidylate kinase, putative 0.09 1 1
Entamoeba histolytica hypothetical protein 0.0072 0.0616 0.0612
Mycobacterium ulcerans thymidylate kinase 0.09 1 0.5
Echinococcus granulosus thymidine kinase 0.032 0.3424 0.3421
Trichomonas vaginalis AGC family protein kinase 0.0018 0.0004 0.0004
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0084 0.0754 0.075
Plasmodium vivax thymidylate kinase, putative 0.09 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0072 0.0616 0.0616
Loa Loa (eye worm) hypothetical protein 0.0093 0.0861 0.0857
Schistosoma mansoni atypical protein kinase C 0.003 0.0145 0.014
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0081 0.0721 0.0717
Brugia malayi Protein kinase c protein 2 0.0096 0.0894 0.0891
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0113 0.1089 0.1085
Echinococcus multilocularis NADH ubiquinone oxidoreductase 42 kDa subunit 0.0072 0.0616 0.0612
Echinococcus multilocularis thymidine kinase 0.032 0.3424 0.3421
Trichomonas vaginalis thymidylate kinase, putative 0.09 1 1
Trypanosoma cruzi thymidylate kinase, putative 0.09 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0113 0.1089 0.1085
Trichomonas vaginalis AGC family protein kinase 0.0018 0.0004 0.0004
Brugia malayi Deoxynucleoside kinase family protein 0.0072 0.0616 0.0612
Entamoeba histolytica hypothetical protein 0.0072 0.0616 0.0612
Loa Loa (eye worm) thymidylate kinase 0.09 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0072 0.0616 0.0616
Onchocerca volvulus Putative thymidylate kinase 0.09 1 0.5
Trichomonas vaginalis AGC family protein kinase 0.0018 0.0004 0.0004
Plasmodium falciparum thymidylate kinase 0.09 1 0.5
Echinococcus granulosus Thymidine kinase 2 mitochondrial 0.032 0.3424 0.3421
Entamoeba histolytica hypothetical protein 0.0072 0.0616 0.0612
Trichomonas vaginalis AGC family protein kinase 0.0018 0.0004 0.0004
Trichomonas vaginalis AGC family protein kinase 0.0018 0.0004 0.0004
Trichomonas vaginalis AGC family protein kinase 0.0018 0.0004 0.0004
Trypanosoma brucei thymidylate kinase, putative 0.09 1 1
Echinococcus multilocularis transfer RNA-Ile 0.032 0.3424 0.3421
Schistosoma mansoni thymidine kinase 0.032 0.3424 0.3421
Leishmania major thymidylate kinase-like protein 0.09 1 1
Echinococcus multilocularis protein kinase c epsilon type 0.0032 0.0174 0.0169
Trichomonas vaginalis AGC family protein kinase 0.0018 0.0004 0.0004
Trichomonas vaginalis conserved hypothetical protein 0.0072 0.0616 0.0616
Echinococcus granulosus protein kinase c epsilon type 0.0032 0.0174 0.0169
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0032 0.0174 0.0169
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.09 1 0.5
Echinococcus granulosus Protein kinase C brain isozyme 0.0113 0.1089 0.1085
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.09 1 0.5
Loa Loa (eye worm) deoxynucleoside kinase 0.0072 0.0616 0.0612
Entamoeba histolytica hypothetical protein 0.0072 0.0616 0.0612
Entamoeba histolytica hypothetical protein 0.0072 0.0616 0.0612
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0072 0.0616 0.0612
Loa Loa (eye worm) hypothetical protein 0.0081 0.0721 0.0717
Trichomonas vaginalis AGC family protein kinase 0.0018 0.0004 0.0004
Entamoeba histolytica hypothetical protein 0.0072 0.0616 0.0612
Giardia lamblia CDC8 0.09 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0113 0.1089 0.1085
Schistosoma mansoni thymidylate kinase 0.09 1 1
Entamoeba histolytica hypothetical protein 0.0072 0.0616 0.0612

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) = 0.052 uM Antiviral activity against HCV in Huh-5-2 cells by replicon assay ChEMBL. 17383878
IC50 (binding) = 0.0072 uM Inhibition of HCV NS5B polymerase ChEMBL. 17383878
Ratio (functional) = 7.2 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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