Detailed information for compound 322582

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 881.908 | Formula: C45H51F4N5O9
  • H donors: 4 H acceptors: 7 LogP: 7.98 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)nc(cc2O[C@@H]1C[C@H](N(C1)C(=O)C(C(C)(C)C)NC(=O)OCC(C)C)C(=O)N[C@H](C(=O)NCCc1c(F)cc(cc1F)C(=O)O)CC(F)F)c1ccccc1
  • InChi: 1S/C45H51F4N5O9/c1-24(2)23-62-44(60)53-39(45(3,4)5)42(57)54-22-28(63-37-20-33(25-10-8-7-9-11-25)51-34-18-27(61-6)12-13-30(34)37)19-36(54)41(56)52-35(21-38(48)49)40(55)50-15-14-29-31(46)16-26(43(58)59)17-32(29)47/h7-13,16-18,20,24,28,35-36,38-39H,14-15,19,21-23H2,1-6H3,(H,50,55)(H,52,56)(H,53,60)(H,58,59)/t28-,35+,36+,39?/m1/s1
  • InChiKey: LTOLYTAOZVUFID-UQBBRWLGSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Hepatitis C virus Hepatitis C virus serine protease, NS3/NS4A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei expression site-associated gene 3 (ESAG3)-like protein Hepatitis C virus serine protease, NS3/NS4A   54 aa 49 aa 28.6 %
Entamoeba histolytica hypothetical protein Hepatitis C virus serine protease, NS3/NS4A   54 aa 52 aa 23.1 %
Toxoplasma gondii hypothetical protein Hepatitis C virus serine protease, NS3/NS4A   54 aa 50 aa 28.0 %
Echinococcus granulosus 60S ribosomal protein L8 Hepatitis C virus serine protease, NS3/NS4A   54 aa 48 aa 33.3 %
Leishmania braziliensis hypothetical protein, conserved Hepatitis C virus serine protease, NS3/NS4A   54 aa 46 aa 26.1 %
Trypanosoma brucei gambiense expression site-associated gene 3 (ESAG3)-like protein, putative Hepatitis C virus serine protease, NS3/NS4A   54 aa 49 aa 28.6 %
Schistosoma mansoni hypothetical protein Hepatitis C virus serine protease, NS3/NS4A   54 aa 44 aa 29.5 %
Schistosoma japonicum expressed protein Hepatitis C virus serine protease, NS3/NS4A   54 aa 44 aa 29.5 %
Mycobacterium tuberculosis Membrane-associated phospholipase C 2 PlcB Hepatitis C virus serine protease, NS3/NS4A   54 aa 49 aa 32.7 %
Trypanosoma congolense WD40 repeats, putative Hepatitis C virus serine protease, NS3/NS4A   54 aa 46 aa 28.3 %
Mycobacterium ulcerans Maf-like protein Hepatitis C virus serine protease, NS3/NS4A   54 aa 44 aa 38.6 %
Trypanosoma brucei hypothetical protein, conserved Hepatitis C virus serine protease, NS3/NS4A   54 aa 55 aa 30.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis cyclins, putative 0.007 0.2232 1
Trichomonas vaginalis cyclin B, putative 0.007 0.2232 1
Echinococcus granulosus cyclin B 0.007 0.2232 0.2232
Trypanosoma brucei mitotic cyclin 6 0.007 0.2232 0.5
Plasmodium falciparum cyclin 0.0041 0 0.5
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.007 0.2232 0.5
Trypanosoma cruzi CYC2-like cyclin, putative 0.007 0.2232 0.5
Giardia lamblia G2/mitotic-specific cyclin B 0.007 0.2232 1
Trypanosoma cruzi cyclin 6, putative 0.007 0.2232 0.5
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0169 1 1
Trichomonas vaginalis cyclin B, putative 0.007 0.2232 1
Trypanosoma cruzi cyclin, putative 0.007 0.2232 0.5
Leishmania major cyclin 0.007 0.2232 0.5
Schistosoma mansoni cyclin B 0.007 0.2232 0.2232
Trichomonas vaginalis cyclins, putative 0.007 0.2232 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0169 1 1
Schistosoma mansoni cyclin B3 0.0169 1 1
Trichomonas vaginalis cyclin B, putative 0.007 0.2232 1
Trichomonas vaginalis cyclins, putative 0.007 0.2232 1
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0169 1 1
Trichomonas vaginalis cyclin B, putative 0.007 0.2232 1
Onchocerca volvulus 0.007 0.2232 0.5
Entamoeba histolytica cyclin, putative 0.007 0.2232 1
Echinococcus multilocularis cyclin B 0.007 0.2232 0.2232
Trichomonas vaginalis cyclins, putative 0.007 0.2232 1
Trichomonas vaginalis cyclin A, putative 0.007 0.2232 1
Trypanosoma cruzi cyclin, putative 0.007 0.2232 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.03 uM Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease ChEMBL. 15357995
Ki (binding) = 0.03 uM Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease ChEMBL. 15357995

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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