Detailed information for compound 1767836

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 469.532 | Formula: C28H27N3O4
  • H donors: 2 H acceptors: 3 LogP: 3.81 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NCCC(=O)NCc1ccccc1OC
  • InChi: 1S/C28H27N3O4/c1-34-21-13-11-19(12-14-21)25-17-23(22-8-4-5-9-24(22)31-25)28(33)29-16-15-27(32)30-18-20-7-3-6-10-26(20)35-2/h3-14,17H,15-16,18H2,1-2H3,(H,29,33)(H,30,32)
  • InChiKey: HTVYYKMHYXGFER-UHFFFAOYSA-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
Schistosoma mansoni 6-phosphofructokinase 0.139 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.1366 0.9735 0.9716
Toxoplasma gondii prolyl endopeptidase 0.0564 0.0669 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0593 0.0993 0.0347
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0593 0.0993 0.0347
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0593 0.0993 0.0347
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.139 1 1
Loa Loa (eye worm) hypothetical protein 0.1366 0.9735 0.9716
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.139 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.139 1 1
Giardia lamblia Hypothetical protein 0.082 0.3561 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.082 0.3561 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.139 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1366 0.9735 0.9716
Giardia lamblia Hypothetical protein 0.082 0.3561 0.5
Mycobacterium ulcerans hypothetical protein 0.082 0.3561 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0564 0.0669 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.082 0.3561 0.5
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0505 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.139 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1366 0.9735 0.9716
Loa Loa (eye worm) hypothetical protein 0.0797 0.3296 0.2815
Loa Loa (eye worm) hypothetical protein 0.139 1 1
Onchocerca volvulus 0.139 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1366 0.9735 0.9716
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0593 0.0993 0.0347

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 20 % Inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 at 10 uM measured every 2 mins by FRET assay relative to control ChEMBL. 23816044

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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