Detailed information for compound 27642

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 591.627 | Formula: C31H32F3N7O2
  • H donors: 3 H acceptors: 3 LogP: 5.66 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN(Cc1cc(ccc1OC)Nc1nc(/N=C(/Nc2ccc(cc2)C(=O)c2ccccc2)\N)nc(c1)C(F)(F)F)CC
  • InChi: 1S/C31H32F3N7O2/c1-4-41(5-2)19-22-17-24(15-16-25(22)43-3)36-27-18-26(31(32,33)34)38-30(39-27)40-29(35)37-23-13-11-21(12-14-23)28(42)20-9-7-6-8-10-20/h6-18H,4-5,19H2,1-3H3,(H4,35,36,37,38,39,40)
  • InChiKey: YYOZECBMTKCEIL-UHFFFAOYSA-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
Trypanosoma brucei S-adenosylmethionine synthetase, putative 0.0157 0.3644 1
Entamoeba histolytica S-adenosylmethionine synthetase, putative 0.0157 0.3644 0.3644
Plasmodium vivax S-adenosylmethionine synthetase, putative 0.0157 0.3644 0.3644
Loa Loa (eye worm) hypothetical protein 0.0185 0.5169 0.5169
Wolbachia endosymbiont of Brugia malayi S-adenosylmethionine synthetase 0.0157 0.3644 0.5
Echinococcus multilocularis adenosine deaminase 0.0274 1 1
Loa Loa (eye worm) hypothetical protein 0.0274 1 1
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0274 1 0.5
Trypanosoma cruzi S-adenosylmethionine synthetase, putative 0.0157 0.3644 1
Entamoeba histolytica adenosine deaminase, putative 0.0274 1 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0274 1 1
Toxoplasma gondii S-adenosyl methionine synthetase 0.0157 0.3644 0.3644
Leishmania major adenine aminohydrolase 0.0274 1 1
Leishmania major S-adenosylmethionine synthetase 0.0157 0.3644 0.3644
Loa Loa (eye worm) methionine adenosyltransferase 0.0157 0.3644 0.3644
Schistosoma mansoni S-adenosylmethionine synthetase 0.0157 0.3644 0.3644
Trypanosoma brucei S-adenosylmethionine synthetase, putative 0.0157 0.3644 1
Trichomonas vaginalis adenosine deaminase, putative 0.0274 1 1
Plasmodium falciparum adenosine deaminase 0.0274 1 1
Schistosoma mansoni adenosine deaminase-related 0.0274 1 1
Trypanosoma cruzi S-adenosylmethionine synthetase, putative 0.0157 0.3644 1
Loa Loa (eye worm) hypothetical protein 0.0185 0.5169 0.5169
Trypanosoma brucei S-adenosylmethionine synthetase, putative 0.0157 0.3644 1
Giardia lamblia S-adenosylmethionine synthetase 0.0157 0.3644 0.5
Echinococcus multilocularis S adenosylmethionine synthase type 1 0.0157 0.3644 0.3644
Trypanosoma brucei S-adenosylmethionine synthetase, putative 0.0157 0.3644 1
Trypanosoma brucei S-adenosylmethionine synthetase, putative 0.0157 0.3644 1
Treponema pallidum adenosine deaminase 0.0274 1 1
Trypanosoma brucei S-adenosylmethionine synthetase, putative 0.0157 0.3644 1
Mycobacterium ulcerans adenosine deaminase 0.0274 1 1
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0274 1 0.5
Trypanosoma brucei S-adenosylmethionine synthetase, putative 0.0157 0.3644 1
Echinococcus granulosus S adenosylmethionine synthase type 1 0.0157 0.3644 0.3644
Entamoeba histolytica S-adenosylmethionine synthetase, putative 0.0157 0.3644 0.3644
Loa Loa (eye worm) hypothetical protein 0.0185 0.5169 0.5169
Trichomonas vaginalis adenosine deaminase, putative 0.0274 1 1
Plasmodium falciparum S-adenosylmethionine synthetase 0.0157 0.3644 0.3644
Trypanosoma brucei S-adenosylmethionine synthetase, putative 0.0157 0.3644 1
Leishmania major S-adenosylmethionine synthetase 0.0157 0.3644 0.3644
Echinococcus granulosus adenosine deaminase 0.0274 1 1
Loa Loa (eye worm) hypothetical protein 0.0185 0.5169 0.5169
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0274 1 1
Onchocerca volvulus Adenosine deaminase homolog 0.0274 1 1
Entamoeba histolytica S-adenosylmethionine synthetase, putative 0.0157 0.3644 0.3644
Plasmodium vivax adenosine deaminase, putative 0.0274 1 1
Trypanosoma brucei S-adenosylmethionine synthetase, putative 0.0157 0.3644 1
Schistosoma mansoni adenosine deaminase 0.0274 1 1
Entamoeba histolytica adenosine deaminase, putative 0.0274 1 1
Brugia malayi S-adenosylmethionine synthetase 0.0157 0.3644 0.3644

Activities

Activity type Activity value Assay description Source Reference
Reduction of live worms (functional) = 16 % Antifilarial activity against L. carinii infections in the Jird at dose 100 mg/kg administered orally ChEMBL. 6887202
Reduction of live worms (functional) = 19 % Antifilarial activity against L. carinii infections in the Jird at dose 100 mg/kg administered subcutaneously ChEMBL. 6887202

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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