Detailed information for compound 1743130

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1736.83 | Formula: C81H109N17O26
  • H donors: 22 H acceptors: 24 LogP: -2.48 Rotable bonds: 42
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2cc3c(o2)cccc3)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@@H]1C)CC(=O)c1ccccc1N)[C@@H](CC(=O)O)C)CO)CC(=O)O)CCO)CC(=O)N)Cc1c[nH]c2c1cccc2
  • InChi: 1S/C81H109N17O26/c1-5-6-7-8-9-10-11-26-63(103)90-54(32-46-37-85-51-23-16-14-20-48(46)51)76(117)94-55(34-62(83)102)77(118)92-53(27-29-99)74(115)98-70-44(4)123-81(122)58(33-60(101)49-21-13-15-22-50(49)82)96-80(121)69(42(2)30-66(106)107)97-78(119)59(41-100)91-65(105)39-86-72(113)56(35-67(108)109)93-71(112)43(3)88-75(116)57(36-68(110)111)95-73(114)52(89-64(104)40-87-79(70)120)24-18-28-84-38-47-31-45-19-12-17-25-61(45)124-47/h12-17,19-23,25,31,37,42-44,52-59,69-70,84-85,99-100H,5-11,18,24,26-30,32-36,38-41,82H2,1-4H3,(H2,83,102)(H,86,113)(H,87,120)(H,88,116)(H,89,104)(H,90,103)(H,91,105)(H,92,118)(H,93,112)(H,94,117)(H,95,114)(H,96,121)(H,97,119)(H,98,115)(H,106,107)(H,108,109)(H,110,111)/t42-,43-,44-,52+,53+,54+,55+,56+,57+,58+,59-,69+,70+/m1/s1
  • InChiKey: ZPVGFSRNQCLBSD-YVKHEJPGSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.0029 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0061 0.0926 0.2907
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0061 0.0926 0.2907
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0022 0.0029 0.0029
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0157 0.3114 0.3114
Leishmania major cathepsin L-like protease 0.0022 0.0029 0.5
Leishmania major cathepsin L-like protease 0.0022 0.0029 0.5
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0061 0.0926 0.159
Plasmodium vivax vivapain-2 0.0022 0.0029 0.5
Onchocerca volvulus 0.0026 0.0117 0.0201
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.0029 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.0029 0.5
Brugia malayi Furin-like cysteine rich region family protein 0.0061 0.0921 0.0921
Leishmania major cathepsin L-like protease 0.0022 0.0029 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.0029 0.5
Onchocerca volvulus Cathepsin L homolog 0.0022 0.0029 0.0049
Mycobacterium ulcerans hypothetical protein 0.002 0 0.5
Loa Loa (eye worm) fibroinase 0.0022 0.0029 0.0029
Schistosoma mansoni tyrosine kinase 0.0061 0.0921 0.1581
Brugia malayi Cathepsin L-like precursor 0.0022 0.0029 0.0029
Onchocerca volvulus Cathepsin L homolog 0.0022 0.0029 0.0049
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0276 0.5824 1
Echinococcus granulosus neuroendocrine convertase 2 0.0162 0.3236 0.3236
Schistosoma mansoni hypothetical protein 0.005 0.0674 0.1157
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.0029 0.5
Echinococcus multilocularis neuroendocrine convertase 2 0.0162 0.3236 0.3236
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0157 0.3114 1
Brugia malayi Trypsin family protein 0.0276 0.5824 0.5824
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0674 0.2091
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0061 0.0926 0.2907
Leishmania major cathepsin L-like protease 0.0022 0.0029 0.5
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0674 0.2091
Toxoplasma gondii cathepsin CPL 0.0022 0.0029 0.5
Schistosoma mansoni cathepsin F (C01 family) 0.0022 0.0029 0.0049
Brugia malayi Cathepsin L-like precursor 0.0022 0.0029 0.0029
Onchocerca volvulus Cathepsin F homolog 0.0022 0.0029 0.0049
Onchocerca volvulus 0.0255 0.5359 0.9201
Onchocerca volvulus 0.0022 0.0029 0.0049
Echinococcus multilocularis cysteine protease 0.0022 0.0029 0.0029
Onchocerca volvulus 0.0022 0.0029 0.0049
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.0029 0.5
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0022 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.0459 1 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0029 0.0029
Leishmania major cathepsin L-like protease 0.0022 0.0029 0.5
Echinococcus granulosus furin 0.0258 0.5425 0.5425
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0022 0.0029 0.0029
Loa Loa (eye worm) proprotein convertase 2 0.0061 0.0926 0.0926
Brugia malayi Cathepsin L-like precursor 0.0022 0.0029 0.0029
Schistosoma mansoni furin-1 (S08 family) 0.0112 0.2097 0.36
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0258 0.5425 0.9314
Echinococcus multilocularis epidermal growth factor receptor 0.0061 0.0921 0.0921
Echinococcus multilocularis cathepsin L cysteine protease 0.0022 0.0029 0.0029
Onchocerca volvulus 0.0276 0.5824 1
Brugia malayi neuroendocrine convertase 1 precursor 0.0162 0.3236 0.3236
Loa Loa (eye worm) TK/EGFR protein kinase 0.0061 0.0921 0.0921
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0061 0.0926 0.2907
Loa Loa (eye worm) hypothetical protein 0.0276 0.5824 0.5824
Onchocerca volvulus 0.0022 0.0029 0.0049
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0022 0.0029 0.5
Echinococcus granulosus neuropeptide FF receptor 2 0.0459 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0276 0.5824 1
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0674 0.2091
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.005 0.0674 0.2091
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0674 0.2091
Brugia malayi proprotein convertase 2 0.0162 0.3236 0.3236
Onchocerca volvulus 0.0022 0.0029 0.0049
Schistosoma mansoni cathepsin F (C01 family) 0.0022 0.0029 0.0049
Loa Loa (eye worm) hypothetical protein 0.0258 0.5425 0.5425
Echinococcus multilocularis Furin 1 0.0061 0.0926 0.0926
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0022 0.0029 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.0029 0.5
Brugia malayi Cathepsin L-like precursor 0.0022 0.0029 0.0029
Echinococcus multilocularis cysteine protease 0.0022 0.0029 0.0029
Leishmania major cathepsin L-like protease 0.0022 0.0029 0.5
Leishmania major cysteine peptidase A (CPA) 0.0022 0.0029 0.5
Loa Loa (eye worm) cysteine protease 0.0022 0.0029 0.0029
Echinococcus granulosus cathepsin L cysteine proteinase 0.0022 0.0029 0.0029
Brugia malayi celfurPC protein 0.0208 0.4285 0.4285
Loa Loa (eye worm) ctsf protein 0.0022 0.0029 0.0029
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0674 0.2091
Entamoeba histolytica cysteine protease, putative 0.0022 0.0029 0.5
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.005 0.0674 0.2091
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0674 0.2091
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.0029 0.5
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0674 0.2091
Giardia lamblia High cysteine membrane protein Group 2 0.0096 0.1723 1
Brugia malayi Cathepsin L-like precursor 0.0022 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.0101 0.1845 0.1845
Trypanosoma cruzi cysteine peptidase, putative 0.0022 0.0029 0.5
Plasmodium falciparum cysteine proteinase falcipain 3 0.0022 0.0029 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0022 0.0029 0.5
Echinococcus granulosus cathepsin l cysteine peptidase 0.0022 0.0029 0.0029
Echinococcus granulosus cathepsin l1 0.0022 0.0029 0.0029
Leishmania major cathepsin L-like protease 0.0022 0.0029 0.5
Leishmania major cathepsin L-like protease 0.0022 0.0029 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.0029 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0022 0.0029 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.0029 0.5
Echinococcus multilocularis 0.0208 0.4285 0.4285
Echinococcus multilocularis cathepsin L cysteine protease 0.0022 0.0029 0.0029
Echinococcus granulosus epidermal growth factor receptor 0.0061 0.0921 0.0921
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.0029 0.5
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0022 0.0029 0.0029
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0674 0.2091
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0157 0.3114 1
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0674 0.2091
Entamoeba histolytica cysteine proteinase, putative 0.0022 0.0029 0.5
Onchocerca volvulus 0.0022 0.0029 0.0049
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.005 0.0674 0.2091
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0674 0.2091
Loa Loa (eye worm) hypothetical protein 0.0276 0.5824 0.5824
Trichomonas vaginalis hypothetical protein 0.005 0.0674 0.2091
Entamoeba histolytica cysteine proteinase, putative 0.0022 0.0029 0.5
Trypanosoma cruzi cruzipain precursor, putative 0.0022 0.0029 0.5
Brugia malayi Papain family cysteine protease containing protein 0.0022 0.0029 0.0029
Brugia malayi Cathepsin L-like precursor 0.0022 0.0029 0.0029
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0061 0.0926 0.2907
Brugia malayi endoprotease bli-4 precursor 0.0258 0.5425 0.5425
Trypanosoma cruzi cysteine peptidase, putative 0.0022 0.0029 0.5
Echinococcus granulosus Furin 1 0.0061 0.0926 0.0926
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0674 0.2091
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0157 0.3114 0.3114
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0061 0.0926 0.2907
Echinococcus multilocularis neuropeptide FF receptor 2 0.0459 1 1
Plasmodium vivax vivapain-2 0.0022 0.0029 0.5
Onchocerca volvulus 0.0022 0.0029 0.0049
Loa Loa (eye worm) endoprotease bli-4 0.0258 0.5425 0.5425
Onchocerca volvulus 0.0022 0.0029 0.0049

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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