Detailed information for compound 26534

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 893.043 | Formula: C45H67F3N6O9
  • H donors: 9 H acceptors: 8 LogP: 3.49 Rotable bonds: 31
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC(=O)C(F)(F)F.NCCCCCCCc1c([nH]c2c1cccc2OCCCCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@H](CC)C)Cc1ccc(cc1)O
  • InChi: 1S/C43H66N6O7.C2HF3O2/c1-5-29(4)37(41(52)47-35(43(54)55)26-28(2)3)49-40(51)34(27-30-19-21-31(50)22-20-30)46-42(53)39-33(16-11-7-6-8-12-23-44)32-17-15-18-36(38(32)48-39)56-25-14-10-9-13-24-45;3-2(4,5)1(6)7/h15,17-22,28-29,34-35,37,48,50H,5-14,16,23-27,44-45H2,1-4H3,(H,46,53)(H,47,52)(H,49,51)(H,54,55);(H,6,7)/t29-,34-,35-,37-;/m0./s1
  • InChiKey: XTKSUSLMXWXWKS-LXFXMIEFSA-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
Mycobacterium tuberculosis Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) 0.0581 1 1
Chlamydia trachomatis isoleucine--tRNA ligase 0.0087 0.0586 0.5
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0216 0.3046 1
Mycobacterium tuberculosis Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA glycosylase) 0.0185 0.246 0.246
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0185 0.246 0.1991
Schistosoma mansoni isoleucine--tRNA ligase 0.0087 0.0586 0.5
Loa Loa (eye worm) isoleucyl-tRNA synthetase 0.0087 0.0586 1
Brugia malayi isoleucyl-tRNA synthetase family protein 0.0087 0.0586 0.5
Treponema pallidum isoleucyl-tRNA synthetase 0.0087 0.0586 0.5
Mycobacterium leprae Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA GLYCOSYLASE) 0.0185 0.246 0.1991
Echinococcus multilocularis isoleucyl tRNA synthetase, cytoplasmic 0.0087 0.0586 1
Leishmania major isoleucyl-tRNA synthetase, putative 0.0087 0.0586 0.5
Echinococcus granulosus isoleucyl tRNA synthetase, cytoplasmic 0.0087 0.0586 1
Plasmodium vivax isoleucine--tRNA ligase, putative 0.0087 0.0586 0.5
Onchocerca volvulus 0.0068 0.0234 0.5
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0185 0.246 0.1991
Trypanosoma cruzi isoleucyl-tRNA synthetase, putative 0.0087 0.0586 0.5
Schistosoma mansoni isoleucine--tRNA ligase 0.0087 0.0586 0.5
Entamoeba histolytica isoleucyl-tRNA synthetase, putative 0.0087 0.0586 0.5
Toxoplasma gondii pantoate-beta-alanine ligase 0.0581 1 1
Mycobacterium tuberculosis Possible DNA glycosylase 0.0185 0.246 0.246
Mycobacterium ulcerans pantoate--beta-alanine ligase 0.0581 1 1
Trypanosoma brucei isoleucyl-tRNA synthetase, putative 0.0087 0.0586 0.5
Wolbachia endosymbiont of Brugia malayi formamidopyrimidine-DNA glycosylase 0.0185 0.246 1
Brugia malayi isoleucyl-tRNA synthetase 0.0087 0.0586 0.5
Giardia lamblia Isoleucyl-tRNA synthetase 0.0087 0.0586 0.5
Loa Loa (eye worm) hypothetical protein 0.0087 0.0586 1
Trichomonas vaginalis isoleucyl tRNA synthetase, putative 0.0087 0.0586 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Effect on second messenger (PI or cGMP) turnover at human neurotensin receptor; ND=Not determined ChEMBL. No reference

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

No literature references available for this target.

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