Detailed information for compound 406104

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2217.76 | Formula: C97H173N25O27S3
  • H donors: 28 H acceptors: 27 LogP: -4.35 Rotable bonds: 98
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)CS)C(C)C)C(C)C)[C@H](CC)C)C(C)C)CCCN=C(N)N)[C@H](CC)C)C(C)C)CC(C)C)CO)NC(=O)CCCCCNC(=O)CCCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)N)CC(=O)O)CS)CS
  • InChi: 1S/C97H173N25O27S3/c1-19-55(17)78(94(146)109-59(31-29-39-104-97(100)101)82(134)106-43-69(127)115-72(49(5)6)90(142)122-79(56(18)20-2)95(147)120-77(54(15)16)92(144)119-74(51(9)10)89(141)114-65(47-152)96(148)149)121-93(145)76(53(13)14)116-84(136)60(40-48(3)4)111-86(138)62(44-123)108-68(126)42-105-81(133)58(30-25-26-36-98)107-67(125)33-24-22-27-37-102-66(124)32-23-21-28-38-103-83(135)63(45-150)112-87(139)64(46-151)113-88(140)73(50(7)8)118-91(143)75(52(11)12)117-85(137)61(41-71(130)131)110-80(132)57(99)34-35-70(128)129/h48-65,72-79,123,150-152H,19-47,98-99H2,1-18H3,(H,102,124)(H,103,135)(H,105,133)(H,106,134)(H,107,125)(H,108,126)(H,109,146)(H,110,132)(H,111,138)(H,112,139)(H,113,140)(H,114,141)(H,115,127)(H,116,136)(H,117,137)(H,118,143)(H,119,144)(H,120,147)(H,121,145)(H,122,142)(H,128,129)(H,130,131)(H,148,149)(H4,100,101,104)/t55-,56-,57-,58-,59+,60+,61-,62+,63-,64-,65+,72+,73-,74+,75-,76+,77+,78+,79+/m0/s1
  • InChiKey: BJXDNSCNDHQSMP-MRJDZQGESA-N  


Substructure search Similarity search

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 NS3 protease/helicase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei Eukaryotic initiation factor 4A-1 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
Echinococcus granulosus eukaryotic initiation factor 4A III 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
Plasmodium yoelii RNA helicase-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
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 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
Leishmania mexicana 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
Leishmania major 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-II, 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
Plasmodium falciparum eukaryotic initiation factor 4A 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
Entamoeba histolytica DEAD/DEAH box helicase, 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
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 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 knowlesi eukaryotic initiation factor 4a, 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
Treponema pallidum ATP-dependent RNA helicase 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
Theileria parva RNA helicase-1, 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 vivax RNA helicase-1, 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
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 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
Leishmania donovani Eukaryotic initiation factor 4A-1 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
Giardia lamblia Translation initiation factor eIF-4A, putative 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
Toxoplasma gondii 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
Babesia bovis eukaryotic translation initiation factor 4A, putative 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
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
Leishmania infantum eukaryotic initiation factor 4a, putative 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
Brugia malayi eukaryotic initiation factor 4A 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
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 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
Loa Loa (eye worm) hypothetical protein 0.003 0.5 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.003 0.5 0.5
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.003 0.5 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.003 0.5 0.5
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.003 0.5 0.5
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.003 0.5 0.5
Plasmodium vivax RNA helicase-1, putative 0.003 0.5 0.5
Plasmodium falciparum eukaryotic initiation factor 4A 0.003 0.5 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.003 0.5 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.003 0.5 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A 0.003 0.5 0.5
Echinococcus granulosus eukaryotic initiation factor 4A 0.003 0.5 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.003 0.5 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.003 0.5 0.5
Treponema pallidum ATP-dependent RNA helicase 0.003 0.5 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.003 0.5 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.003 0.5 0.5
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.003 0.5 0.5
Echinococcus granulosus eukaryotic initiation factor 4A III 0.003 0.5 0.5
Giardia lamblia Translation initiation factor eIF-4A, putative 0.003 0.5 0.5
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.003 0.5 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.003 0.5 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.003 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.2 uM Inhibitory concentration against hepatitis C virus NS4A binding region of NS3 protease ChEMBL. 15633995
IC50 (binding) = 0.2 uM Inhibitory concentration against hepatitis C virus NS4A binding region of NS3 protease ChEMBL. 15633995

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

1 literature reference was collected for this gene.

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