Detailed information for compound 349995

Basic information

Technical information
  • TDR Targets ID: 349995
  • Name: (2-{3-[(3-Cyclohexyl-2,5-dioxo-12-oxa-1,4-dia zatricyclo[11.5.3.0]henicosa-13(21),14,16(20) -triene-18-carbonyl)amino]-]-2-oxohexanoylami no}acetylamino)phenylacetic acid tert-butyl e ster
  • MW: 815.994 | Formula: C45H61N5O9
  • H donors: 4 H acceptors: 7 LogP: 6.13 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCC(C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1)NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@@H](NC(=O)CCCCCCO3)C1CCCCC1
  • InChi: 1S/C45H61N5O9/c1-5-16-34(40(53)42(55)46-27-37(52)49-39(30-19-12-9-13-20-30)44(57)59-45(2,3)4)47-41(54)35-26-31-22-23-33-25-32(31)28-50(35)43(56)38(29-17-10-8-11-18-29)48-36(51)21-14-6-7-15-24-58-33/h9,12-13,19-20,22-23,25,29,34-35,38-39H,5-8,10-11,14-18,21,24,26-28H2,1-4H3,(H,46,55)(H,47,54)(H,48,51)(H,49,52)/t34?,35-,38-,39-/m0/s1
  • InChiKey: ZZNCWOOXUQLXBS-KPUIEATDSA-N  


Substructure search Similarity search

Network

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Synonyms

  • AIDS-160182
  • AIDS160182

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Hepatitis C virus Hepatitis C virus NS3 protease/helicase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Treponema pallidum ATP-dependent RNA helicase Get druggable targets OG5_126984 All targets in OG5_126984
Onchocerca volvulus Eukaryotic initiation factor 4A homolog Get druggable targets OG5_126984 All targets in OG5_126984
Echinococcus multilocularis eukaryotic initiation factor 4A Get druggable targets OG5_126984 All targets in OG5_126984
Schistosoma japonicum Eukaryotic initiation factor 4A-II, putative Get druggable targets OG5_126984 All targets in OG5_126984
Babesia bovis eukaryotic translation initiation factor 4A, putative Get druggable targets OG5_126984 All targets in OG5_126984
Trypanosoma brucei gambiense eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Plasmodium berghei eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Neospora caninum DEAD-box ATP-dependent RNA helicase 34 (EC 3.6.1.-), related Get druggable targets OG5_126984 All targets in OG5_126984
Schistosoma mansoni DEAD box ATP-dependent RNA helicase Get druggable targets OG5_126984 All targets in OG5_126984
Brugia malayi eukaryotic initiation factor 4A Get druggable targets OG5_126984 All targets in OG5_126984
Plasmodium vivax RNA helicase-1, putative Get druggable targets OG5_126984 All targets in OG5_126984
Leishmania donovani Eukaryotic initiation factor 4A-1 Get druggable targets OG5_126984 All targets in OG5_126984
Candida albicans similar to S. cerevisiae TIF1 (YKR059W) and TIF2 (YJL138C) translation initiation factor eIF4A subunit Get druggable targets OG5_126984 All targets in OG5_126984
Toxoplasma gondii eukaryotic initiation factor-4A, putative Get druggable targets OG5_126984 All targets in OG5_126984
Plasmodium knowlesi eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Theileria parva RNA helicase-1, putative Get druggable targets OG5_126984 All targets in OG5_126984
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 Get druggable targets OG5_126984 All targets in OG5_126984
Schistosoma japonicum ATP-dependent RNA helicase eIF4A, putative Get druggable targets OG5_126984 All targets in OG5_126984
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) Get druggable targets OG5_126984 All targets in OG5_126984
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative Get druggable targets OG5_126984 All targets in OG5_126984
Schistosoma mansoni DEAD box ATP-dependent RNA helicase Get druggable targets OG5_126984 All targets in OG5_126984
Giardia lamblia Translation initiation factor eIF-4A, putative Get druggable targets OG5_126984 All targets in OG5_126984
Leishmania infantum eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Echinococcus multilocularis eukaryotic initiation factor 4A III Get druggable targets OG5_126984 All targets in OG5_126984
Cryptosporidium hominis eukaryotic initiation factor 4A (eIF4A) (eIF-4A) Get druggable targets OG5_126984 All targets in OG5_126984
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative Get druggable targets OG5_126984 All targets in OG5_126984
Trypanosoma congolense eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Leishmania major eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Leishmania mexicana Get druggable targets OG5_126984 All targets in OG5_126984
Cryptosporidium parvum eukaryotic initiation factor 4A (eIF4A) (eIF-4A) Get druggable targets OG5_126984 All targets in OG5_126984
Candida albicans similar to S. cerevisiae TIF1 (YKR059W) and TIF2 (YJL138C) translation initiation factor eIF4A subunit Get druggable targets OG5_126984 All targets in OG5_126984
Entamoeba histolytica DEAD/DEAH box helicase, putative Get druggable targets OG5_126984 All targets in OG5_126984
Leishmania braziliensis eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Leishmania major eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Schistosoma japonicum Eukaryotic initiation factor 4A-III, putative Get druggable targets OG5_126984 All targets in OG5_126984
Leishmania infantum eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Echinococcus granulosus eukaryotic initiation factor 4A III Get druggable targets OG5_126984 All targets in OG5_126984
Trypanosoma brucei Eukaryotic initiation factor 4A-1 Get druggable targets OG5_126984 All targets in OG5_126984
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126984 All targets in OG5_126984
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 Get druggable targets OG5_126984 All targets in OG5_126984
Plasmodium yoelii RNA helicase-1 Get druggable targets OG5_126984 All targets in OG5_126984
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative Get druggable targets OG5_126984 All targets in OG5_126984
Echinococcus granulosus eukaryotic initiation factor 4A Get druggable targets OG5_126984 All targets in OG5_126984
Plasmodium falciparum eukaryotic initiation factor 4A Get druggable targets OG5_126984 All targets in OG5_126984
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 Clan CA, family C1, papain-like cysteine peptidase 0.0169 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0169 1 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0169 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0169 1 1
Leishmania major cathepsin L-like protease 0.0169 1 0.5
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0169 1 1
Onchocerca volvulus 0.0169 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0169 1 1
Echinococcus granulosus cathepsin l1 0.0113 0.3182 0.3182
Brugia malayi Cathepsin L-like precursor 0.0169 1 1
Plasmodium vivax vivapain-2 0.0169 1 1
Leishmania major cathepsin L-like protease 0.0169 1 0.5
Onchocerca volvulus 0.0169 1 1
Echinococcus multilocularis cysteine protease 0.0169 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0169 1 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0113 0.3182 0.3182
Echinococcus multilocularis cathepsin L cysteine protease 0.0169 1 1
Onchocerca volvulus Cathepsin L homolog 0.0169 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0169 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0169 1 1
Onchocerca volvulus 0.0169 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0169 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0169 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0169 1 1
Onchocerca volvulus Cathepsin L homolog 0.0169 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0169 1 1
Loa Loa (eye worm) fibroinase 0.0169 1 1
Onchocerca volvulus Cathepsin F homolog 0.0169 1 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0169 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0169 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0113 0.3182 0.3182
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0113 0.3182 0.3182
Trypanosoma cruzi cysteine peptidase, putative 0.0169 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0169 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0169 1 1
Loa Loa (eye worm) cysteine protease 0.0169 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0169 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0169 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0169 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0169 1 1
Plasmodium vivax vivapain-2 0.0169 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0113 0.3182 0.3182
Leishmania major cathepsin L-like protease 0.0169 1 0.5
Schistosoma mansoni cathepsin F (C01 family) 0.0169 1 1
Onchocerca volvulus 0.0169 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0169 1 1
Brugia malayi Cathepsin L-like precursor 0.0113 0.3182 0.3182
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0169 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0169 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0169 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0169 1 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0113 0.3182 0.3182
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0169 1 1
Leishmania major cathepsin L-like protease 0.0169 1 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0169 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0169 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0113 0.3182 0.3182
Brugia malayi Cathepsin L-like precursor 0.0169 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0169 1 1
Trypanosoma cruzi cruzipain precursor, putative 0.0169 1 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0169 1 1
Brugia malayi Cathepsin L-like precursor 0.0113 0.3182 0.3182
Echinococcus multilocularis cysteine protease 0.0169 1 1
Leishmania major cathepsin L-like protease 0.0169 1 0.5
Leishmania major cathepsin L-like protease 0.0169 1 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0169 1 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0169 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0169 1 1
Echinococcus granulosus cathepsin l1 0.0169 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0169 1 1
Brugia malayi Cathepsin L-like precursor 0.0169 1 1
Leishmania major cathepsin L-like protease 0.0169 1 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0169 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0169 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0169 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0169 1 1
Onchocerca volvulus 0.0169 1 1
Entamoeba histolytica cysteine protease, putative 0.0169 1 1
Brugia malayi Cathepsin L-like precursor 0.0169 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0169 1 1
Onchocerca volvulus 0.0169 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0169 1 1
Leishmania major cysteine peptidase A (CPA) 0.0169 1 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0169 1 1
Toxoplasma gondii cathepsin CPL 0.0169 1 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0169 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0169 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0169 1 1
Loa Loa (eye worm) ctsf protein 0.0169 1 1
Leishmania major cathepsin L-like protease 0.0169 1 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0169 1 1
Loa Loa (eye worm) hypothetical protein 0.0169 1 1
Onchocerca volvulus 0.0169 1 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0169 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0169 1 1
Brugia malayi cathepsin L-like precursor 0.0113 0.3182 0.3182
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0169 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0169 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0169 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0169 1 1
Brugia malayi Cathepsin L-like precursor 0.0169 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0169 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.26 uM Inhibition of HCV NS3 protease ChEMBL. 16420042
Ki (binding) = 0.26 uM Inhibition of HCV NS3 protease ChEMBL. 16420042

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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