Detailed information for compound 58330

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 606.941 | Formula: C30H54O6S3
  • H donors: 3 H acceptors: 4 LogP: 6.4 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 2
  • SMILES: CSC(CCCCCCCCCC(=O)/C=C(/C[C@@H]1OCC([C@H]([C@H]1O)O)C[C@@H]1O[C@H]1[C@H]([C@@H](O)C)C)\C)(SC)SC
  • InChi: 1S/C30H54O6S3/c1-20(16-24(32)14-12-10-8-7-9-11-13-15-30(37-4,38-5)39-6)17-25-28(34)27(33)23(19-35-25)18-26-29(36-26)21(2)22(3)31/h16,21-23,25-29,31,33-34H,7-15,17-19H2,1-6H3/b20-16+/t21-,22-,23?,25-,26-,27+,28-,29-/m0/s1
  • InChiKey: IIDAUMFWDDMNJW-DFBHFNKVSA-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
Escherichia coli isoleucyl-tRNA synthetase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Treponema pallidum isoleucyl-tRNA synthetase Get druggable targets OG5_126684 All targets in OG5_126684
Trypanosoma cruzi isoleucyl-tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Candida albicans probable tRNA synthetase similar to S. cerevisiae ILS1 (YBL076C) Isoleucyl-tRNA synthetase, cytoplasmic Get druggable targets OG5_126684 All targets in OG5_126684
Theileria parva isoleucyl-tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Entamoeba histolytica isoleucyl-tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Schistosoma japonicum ko:K01870 isoleucyl-tRNA synthetase [EC6.1.1.5], putative Get druggable targets OG5_126684 All targets in OG5_126684
Plasmodium vivax isoleucine--tRNA ligase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Schistosoma japonicum ko:K01870 isoleucyl-tRNA synthetase [EC6.1.1.5], putative Get druggable targets OG5_126684 All targets in OG5_126684
Schistosoma mansoni isoleucine--tRNA ligase Get druggable targets OG5_126684 All targets in OG5_126684
Babesia bovis isoleucyl-tRNA synthetase family protein Get druggable targets OG5_126684 All targets in OG5_126684
Leishmania major isoleucyl-tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Leishmania donovani isoleucyl-tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Schistosoma mansoni isoleucine--tRNA ligase Get druggable targets OG5_126684 All targets in OG5_126684
Plasmodium yoelii isoleucyl-tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Trypanosoma brucei gambiense isoleucyl-tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Wolbachia endosymbiont of Brugia malayi isoleucyl-tRNA synthetase Get druggable targets OG5_126684 All targets in OG5_126684
Cryptosporidium hominis isoleucine-tRNA synthetase Get druggable targets OG5_126684 All targets in OG5_126684
Neospora caninum isoleucine-tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Mycobacterium tuberculosis Isoleucyl-tRNA synthetase IleS Get druggable targets OG5_126684 All targets in OG5_126684
Plasmodium berghei isoleucine--tRNA ligase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Echinococcus granulosus isoleucyl tRNA synthetase, cytoplasmic Get druggable targets OG5_126684 All targets in OG5_126684
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126684 All targets in OG5_126684
Leishmania mexicana isoleucyl-tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Onchocerca volvulus Get druggable targets OG5_126684 All targets in OG5_126684
Candida albicans probable tRNA synthetase similar to S. cerevisiae ILS1 (YBL076C) Isoleucyl-tRNA synthetase, cytoplasmic Get druggable targets OG5_126684 All targets in OG5_126684
Trypanosoma brucei isoleucyl-tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Candida albicans likely tRNA synthetase similar to S. cerevisiae ISM1 (YPL040C) nuclear encoded mitochondrial tRNA-Ile synthetase Get druggable targets OG5_126684 All targets in OG5_126684
Echinococcus multilocularis isoleucyl tRNA synthetase, cytoplasmic Get druggable targets OG5_126684 All targets in OG5_126684
Plasmodium falciparum isoleucine--tRNA ligase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Giardia lamblia Isoleucyl-tRNA synthetase Get druggable targets OG5_126684 All targets in OG5_126684
Mycobacterium leprae isoleucyl-tRNA synthetase IleS Get druggable targets OG5_126684 All targets in OG5_126684
Loa Loa (eye worm) isoleucyl-tRNA synthetase Get druggable targets OG5_126684 All targets in OG5_126684
Schistosoma japonicum ko:K01870 isoleucyl-tRNA synthetase [EC6.1.1.5], putative Get druggable targets OG5_126684 All targets in OG5_126684
Leishmania braziliensis isoleucyl-tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Babesia bovis tRNA synthetases class I protein superfamily Get druggable targets OG5_126684 All targets in OG5_126684
Echinococcus granulosus isoleucyl trna synthetase mitochondrial Get druggable targets OG5_126684 All targets in OG5_126684
Cryptosporidium parvum isoleucine-tRNA synthetase Get druggable targets OG5_126684 All targets in OG5_126684
Toxoplasma gondii isoleucyl-tRNA synthetase family protein Get druggable targets OG5_126684 All targets in OG5_126684
Schistosoma japonicum ko:K01870 isoleucyl-tRNA synthetase [EC6.1.1.5], putative Get druggable targets OG5_126684 All targets in OG5_126684
Candida albicans likely tRNA synthetase similar to S. cerevisiae ISM1 (YPL040C) nuclear encoded mitochondrial tRNA-Ile synthetase Get druggable targets OG5_126684 All targets in OG5_126684
Leishmania infantum isoleucyl-tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Plasmodium knowlesi isoleucine--tRNA ligase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Brugia malayi isoleucyl-tRNA synthetase family protein Get druggable targets OG5_126684 All targets in OG5_126684
Brugia malayi isoleucyl-tRNA synthetase Get druggable targets OG5_126684 All targets in OG5_126684
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126684 All targets in OG5_126684
Trichomonas vaginalis isoleucyl tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Chlamydia trachomatis isoleucine--tRNA ligase Get druggable targets OG5_126684 All targets in OG5_126684
Mycobacterium ulcerans isoleucyl-tRNA synthetase Get druggable targets OG5_126684 All targets in OG5_126684
Echinococcus multilocularis isoleucyl tRNA synthetase, mitochondrial Get druggable targets OG5_126684 All targets in OG5_126684

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 multilocularis beta galactosidase 0.0145 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0662 0.0662
Loa Loa (eye worm) hypothetical protein 0.0029 0.1 0.1
Plasmodium vivax hypothetical protein, conserved 0.0044 0.2155 0.4801
Giardia lamblia Isoleucyl-tRNA synthetase 0.0032 0.1192 0.5
Entamoeba histolytica isoleucyl-tRNA synthetase, putative 0.0032 0.1192 0.5
Brugia malayi Glycosyl hydrolases family 38 protein 0.0046 0.2297 1
Brugia malayi Glycosyl hydrolases family 38 protein 0.0046 0.2297 1
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0073 0.4427 0.4427
Loa Loa (eye worm) hypothetical protein 0.0067 0.3934 0.3934
Mycobacterium ulcerans alpha-mannosidase 0.0046 0.2297 0.176
Wolbachia endosymbiont of Brugia malayi formamidopyrimidine-DNA glycosylase 0.0112 0.7472 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.2297 0.2297
Loa Loa (eye worm) hypothetical protein 0.0017 0.0057 0.0057
Treponema pallidum isoleucyl-tRNA synthetase 0.0032 0.1192 0.5
Trypanosoma brucei lysosomal alpha-mannosidase precursor, putative 0.0084 0.5231 1
Trypanosoma brucei lysosomal alpha-mannosidase precursor, putative 0.007 0.4152 0.7328
Schistosoma mansoni lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1) 0.0046 0.2297 0.2253
Plasmodium falciparum plasmepsin I 0.0073 0.4427 0.5268
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0084 0.5231 1
Plasmodium falciparum plasmepsin VI 0.0073 0.4427 0.5268
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0073 0.4427 0.4032
Schistosoma mansoni lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1) 0.0029 0.1 0.0949
Schistosoma mansoni cathepsin D (A01 family) 0.0073 0.4427 0.4396
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0044 0.2155 0.2529
Schistosoma mansoni lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1) 0.0084 0.5231 0.5204
Loa Loa (eye worm) hypothetical protein 0.0032 0.1192 0.1192
Mycobacterium tuberculosis Possible DNA glycosylase 0.0112 0.7472 1
Plasmodium vivax plasmepsin IV, putative 0.0073 0.4427 1
Plasmodium falciparum plasmepsin II 0.0073 0.4427 0.5268
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0112 0.7472 1
Schistosoma mansoni mannosidase alpha class 2a 0.0046 0.2297 0.2253
Plasmodium vivax aspartyl proteinase, putative 0.0073 0.4427 1
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0073 0.4427 0.4427
Schistosoma mansoni isoleucine--tRNA ligase 0.0032 0.1192 0.1142
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0073 0.4427 1
Onchocerca volvulus 0.0046 0.2297 1
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0017 0.0057 0.0057
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0032 0.1192 0.1369
Echinococcus multilocularis alpha mannosidase 2 0.0046 0.2297 0.1751
Brugia malayi lysosomal alpha-mannosidase 0.0046 0.2297 1
Trichomonas vaginalis alpha-mannosidase 2c1, putative 0.0046 0.2297 0.5188
Onchocerca volvulus 0.0046 0.2297 1
Mycobacterium tuberculosis Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA glycosylase) 0.0112 0.7472 1
Toxoplasma gondii aspartyl protease ASP1 0.0073 0.4427 1
Echinococcus granulosus lysosomal alpha mannosidase 0.0084 0.5231 0.5231
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0123 0.8354 1
Plasmodium vivax isoleucine--tRNA ligase, putative 0.0032 0.1192 0.2598
Echinococcus granulosus isoleucyl trna synthetase mitochondrial 0.0025 0.0662 0.0662
Mycobacterium leprae Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA GLYCOSYLASE) 0.0112 0.7472 1
Loa Loa (eye worm) aspartyl protease 6 0.0017 0.0057 0.0057
Echinococcus multilocularis lysosomal alpha mannosidase 0.0084 0.5231 0.4893
Toxoplasma gondii isoleucyl-tRNA synthetase family protein 0.0032 0.1192 0.2598
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0073 0.4427 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.4427 0.4427
Brugia malayi isoleucyl-tRNA synthetase family protein 0.0032 0.1192 0.5068
Schistosoma mansoni isoleucine--tRNA ligase 0.0032 0.1192 0.1142
Schistosoma mansoni beta-galactosidase 0.0145 1 1
Leishmania major isoleucyl-tRNA synthetase, putative 0.0032 0.1192 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0057 0.0057
Loa Loa (eye worm) glycosyl hydrolase family 38 protein 0.0046 0.2297 0.2297
Loa Loa (eye worm) hypothetical protein 0.0046 0.2297 0.2297
Trichomonas vaginalis isoleucyl tRNA synthetase, putative 0.0032 0.1192 0.2692
Onchocerca volvulus 0.0025 0.0662 0.2704
Loa Loa (eye worm) isoleucyl-tRNA synthetase 0.0032 0.1192 0.1192
Plasmodium falciparum plasmepsin IV 0.0073 0.4427 0.5268
Echinococcus granulosus isoleucyl tRNA synthetase, cytoplasmic 0.0032 0.1192 0.1192
Schistosoma mansoni cathepsin D (A01 family) 0.0073 0.4427 0.4396
Trichomonas vaginalis alpha-mannosidase, putative 0.0046 0.2297 0.5188
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0084 0.5231 1
Brugia malayi isoleucyl-tRNA synthetase 0.0032 0.1192 0.5068
Brugia malayi Glycosyl hydrolases family 38 protein 0.0046 0.2297 1
Chlamydia trachomatis isoleucine--tRNA ligase 0.0032 0.1192 0.5
Loa Loa (eye worm) hypothetical protein 0.0145 1 1
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0112 0.7472 1
Echinococcus multilocularis isoleucyl tRNA synthetase, cytoplasmic 0.0032 0.1192 0.0567
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0073 0.4427 0.4396
Loa Loa (eye worm) hypothetical protein 0.0145 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9 ug ml-1 Inhibitory activity against Isoleucyl-tRNA synthetase ChEMBL. 2491891
IC50 (binding) = 9 ug ml-1 Inhibitory activity against Isoleucyl-tRNA synthetase ChEMBL. 2491891
MIC (functional) = 1.56 ug ml-1 In vitro antibacterial activity against Staphylococcus aureus ATCC 6535P ChEMBL. 2491891
MIC (functional) = 1.56 ug ml-1 In vitro antibacterial activity against Staphylococcus epidermidis 3519 ChEMBL. 2491891
MIC (functional) = 1.56 ug ml-1 In vitro antibacterial activity against Streptococcus pyogenes EES 61 ChEMBL. 2491891
MIC (functional) = 6.2 ug ml-1 In vitro antibacterial activity against Escherichia coli SS ChEMBL. 2491891
MIC (functional) = 6.2 ug ml-1 In vitro antibacterial activity against Escherichia coli SS ChEMBL. 2491891
MIC (functional) > 100 ug ml-1 In vitro antibacterial activity against Streptococcus agalactiae CMX 508 ChEMBL. 2491891
MIC (functional) > 100 ug ml-1 In vitro antibacterial activity against Escherichia coli Juhl ChEMBL. 2491891
MIC (functional) > 100 ug ml-1 In vitro antibacterial activity against Escherichia coli Juhl ChEMBL. 2491891

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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