Detailed information for compound 83810

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 728.789 | Formula: C26H44N6O14S2
  • H donors: 12 H acceptors: 14 LogP: -8.83 Rotable bonds: 29
    Rule of 5 violations (Lipinski): 4
  • SMILES: O=C(NC(C(=O)N[C@@H](C(=O)O)C(O)C)CSSCC(C(=O)N[C@@H](C(=O)O)C(O)C)NC(=O)CCC[C@@H](C(=O)O)N)CCC[C@@H](C(=O)O)N
  • InChi: 1S/C26H44N6O14S2/c1-11(33)19(25(43)44)31-21(37)15(29-17(35)7-3-5-13(27)23(39)40)9-47-48-10-16(22(38)32-20(12(2)34)26(45)46)30-18(36)8-4-6-14(28)24(41)42/h11-16,19-20,33-34H,3-10,27-28H2,1-2H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)/t11?,12?,13-,14-,15?,16?,19+,20+/m0/s1
  • InChiKey: SROIAAJEKVCHPL-WMIOUSBPSA-N  

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
Treponema pallidum leucyl-tRNA synthetase 0.0026 0.018 0.018
Plasmodium falciparum thioredoxin reductase 0.0066 0.2813 1
Wolbachia endosymbiont of Brugia malayi leucyl-tRNA synthetase 0.0026 0.018 1
Mycobacterium ulcerans leucyl-tRNA synthetase 0.0026 0.018 1
Mycobacterium ulcerans methionyl-tRNA synthetase 0.0026 0.018 1
Plasmodium vivax thioredoxin reductase, putative 0.0066 0.2813 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0066 0.2813 0.3123
Schistosoma mansoni leucyl-tRNA synthetase 0.0026 0.018 0.02
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.0176 1 0.5
Giardia lamblia Methionyl-tRNA synthetase 0.0026 0.018 1
Trypanosoma brucei trypanothione reductase 0.0066 0.2813 1
Chlamydia trachomatis methionine--tRNA ligase 0.0161 0.9008 1
Giardia lamblia Leucyl-tRNA synthetase 0.0026 0.018 1
Toxoplasma gondii tRNA ligases class I (M) protein 0.0026 0.018 0.064
Plasmodium vivax hypothetical protein, conserved 0.0026 0.018 0.064
Leishmania major trypanothione reductase 0.0066 0.2813 1
Echinococcus multilocularis methionine tRNA synthetase 0.0026 0.018 0.02
Toxoplasma gondii methionyl-tRNA synthetase 0.0041 0.1172 0.4166
Loa Loa (eye worm) thioredoxin reductase 0.0066 0.2813 0.2983
Trichomonas vaginalis methionine-tRNA synthetase, putative 0.0026 0.018 1
Plasmodium falciparum methionine--tRNA ligase 0.0026 0.018 0.064
Echinococcus multilocularis leucyl tRNA synthetase 0.0026 0.018 0.02
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0066 0.2813 1
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.0161 0.9008 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0066 0.2813 0.3123
Loa Loa (eye worm) bifunctional aminoacyl-tRNA synthetase 0.0053 0.2003 0.2065
Schistosoma mansoni glycyl-tRNA synthetase 0.0053 0.2003 0.2224
Plasmodium vivax methionine--tRNA ligase, putative 0.0026 0.018 0.064
Plasmodium falciparum methionine--tRNA ligase, putative 0.0026 0.018 0.064
Trypanosoma cruzi methionyl-tRNA synthetase, putative 0.0026 0.018 0.064
Brugia malayi glycyl-tRNA synthetase 0.0053 0.2003 0.2003
Loa Loa (eye worm) glycyl-tRNA synthetase 0.0053 0.2003 0.2065
Loa Loa (eye worm) multisynthetase complex auxiliary component p43 0.015 0.8328 0.923
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase 0.0026 0.018 1
Brugia malayi protein ZK524.3 0.0026 0.018 0.018
Plasmodium vivax glutathione reductase, putative 0.0066 0.2813 1
Plasmodium falciparum glutathione reductase 0.0066 0.2813 1
Trypanosoma brucei methionyl-tRNA synthetase, putative 0.0026 0.018 0.064
Schistosoma mansoni methionine-tRNA synthetase 0.0026 0.018 0.02
Echinococcus granulosus glycyl tRNA synthetase 0.0053 0.2003 0.2224
Leishmania major methionyl-tRNA synthetase, putative 0.0026 0.018 0.064
Loa Loa (eye worm) glutathione reductase 0.0066 0.2813 0.2983
Brugia malayi Thioredoxin reductase 0.0066 0.2813 0.2813
Echinococcus multilocularis glycyl tRNA synthetase 0.0053 0.2003 0.2224
Brugia malayi bifunctional aminoacyl-tRNA synthetase 0.0053 0.2003 0.2003
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) 0.0026 0.018 0.064
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.0161 0.9008 1
Trypanosoma cruzi trypanothione reductase, putative 0.0066 0.2813 1
Echinococcus granulosus methionine tRNA synthetase 0.0026 0.018 0.02
Treponema pallidum methionyl-tRNA synthetase 0.0176 1 1
Toxoplasma gondii thioredoxin reductase 0.0066 0.2813 1
Plasmodium vivax methionine--tRNA ligase, putative 0.0026 0.018 0.064
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 0.0026 0.018 1
Chlamydia trachomatis leucine--tRNA ligase 0.0026 0.018 0.02
Leishmania major leucyl-tRNA synthetase, putative 0.0026 0.018 0.064
Schistosoma mansoni methionine-tRNA synthetase 0.0161 0.9008 1
Loa Loa (eye worm) hypothetical protein 0.0161 0.9008 1
Brugia malayi glutathione reductase 0.0066 0.2813 0.2813
Brugia malayi methionyl-tRNA synthetase 0.0026 0.018 0.018

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Anti-micrococcus luteus activity was tested for inhibition of isopenicillin N synthetase. ChEMBL. 1588566
Activity (binding) no 0 Anti-micrococcus luteus activity was tested for inhibition of isopenicillin N synthetase. ChEMBL. 1588566
Antibiotic activity (functional) no 0 The compound was tested for the antibiotic activity against Micrococcus luteus(ATCC 9341 stain); no ChEMBL. 1588566

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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