Detailed information for compound 962654

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 516.591 | Formula: C28H32N6O4
  • H donors: 4 H acceptors: 2 LogP: 5.95 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)/N=C(/Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N/C(=N/C(=O)OCC)/NC)\NC
  • InChi: 1S/C28H32N6O4/c1-5-37-27(35)33-25(29-3)31-23-15-11-21(12-16-23)19-7-9-20(10-8-19)22-13-17-24(18-14-22)32-26(30-4)34-28(36)38-6-2/h7-18H,5-6H2,1-4H3,(H2,29,31,33,35)(H2,30,32,34,36)
  • InChiKey: FOZDQDPWFKEXLK-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
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.160506 0.304616 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.474704 1 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.474704 1 1
Echinococcus granulosus Endonuclease G 0.0293754 0.014397 0.014397
Entamoeba histolytica protein tyrosine phosphatase, putative 0.160506 0.304616 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.160506 0.304616 0.5
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.160506 0.304616 0.304616
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.160506 0.304616 1
Echinococcus granulosus ectonucleotide 0.041576 0.0413995 0.0413995
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0491026 0.0580574 0.0580574
Loa Loa (eye worm) hypothetical protein 0.0491026 0.0580574 0.0580574
Echinococcus multilocularis Endonuclease G 0.0293754 0.014397 0.014397
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.160506 0.304616 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.474704 1 1
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0475165 0.054547 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0491026 0.0580574 0.0580574
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.11299 0.199453 0.5
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0491026 0.0580574 0.0580574
Trypanosoma cruzi hypothetical protein, conserved 0.0475165 0.054547 1
Brugia malayi Protein-tyrosine phosphatase 0.0437189 0.0461422 0.032209
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.160506 0.304616 1
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.106744 0.18563 0.18563
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.474704 1 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0491026 0.0580574 0.0580574
Loa Loa (eye worm) hypothetical protein 0.0491026 0.0580574 0.0580574
Onchocerca volvulus 0.106744 0.18563 0.517411
Trypanosoma cruzi hypothetical protein, conserved 0.0475165 0.054547 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0491026 0.0580574 0.0580574
Schistosoma mansoni hypothetical protein 0.106744 0.18563 0.18563
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0491026 0.0580574 0.0580574
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0491026 0.0580574 0.0580574
Loa Loa (eye worm) hypothetical protein 0.041576 0.0413995 0.0413995
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0491026 0.0580574 0.0580574
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0491026 0.0580574 0.0580574
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.474704 1 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0491026 0.0580574 0.0580574
Brugia malayi Thrombospondin type 1 domain containing protein 0.106744 0.18563 0.173734
Echinococcus multilocularis ectonucleotide 0.041576 0.0413995 0.0413995
Loa Loa (eye worm) hypothetical protein 0.0491026 0.0580574 0.0580574
Leishmania major hypothetical protein, conserved 0.0475165 0.054547 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0491026 0.0580574 0.0580574
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.160506 0.304616 0.5
Schistosoma mansoni endonuclease related 0.0293754 0.014397 0.014397
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.160506 0.304616 0.294459
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.160506 0.304616 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0491026 0.0580574 0.0580574
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.041576 0.0413995 0.0413995
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0491026 0.0580574 0.0580574
Onchocerca volvulus 0.160506 0.304616 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.041576 0.0413995 0.0413995
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0491026 0.0580574 0.0580574
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.160506 0.304616 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.160506 0.304616 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0491026 0.0580574 0.0580574
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0491026 0.0580574 0.0442982
Loa Loa (eye worm) hypothetical protein 0.0427121 0.0439138 0.0439138
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0293754 0.014397 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 infected in mouse assessed as parasite-free survival at 25 mg/kg, po administered on day 3 to 6 after infection measured on day 60 ChEMBL. 18455271
Activity (functional) = 20.25 day Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 infected in mouse assessed as average survival days at 25 mg/kg, po administered on day 3 to 6 after infection ChEMBL. 18455271
IC50 (functional) = 8.9 nM Antiprotozoal activity against chloroquine and pyrimethamine-resistant Plasmodium falciparum K1 after 72 hrs by [3H]hypoxanthine uptake ChEMBL. 18455271
IC50 (functional) = 7500 nM Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 bloodstream form after 72 hrs by alamar blue assay ChEMBL. 18455271

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 18455271
Trypanosoma brucei gambiense 18455271

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

No literature references available for this target.

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