Detailed information for compound 1769858

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 472.531 | Formula: C25H32N2O7
  • H donors: 1 H acceptors: 2 LogP: 2.93 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CNC(=O)CN1CCc2c(C1Cc1ccc(c(c1)OC)OC)cc(c(c2)OC)OC
  • InChi: 1S/C25H32N2O7/c1-30-20-7-6-16(11-21(20)31-2)10-19-18-13-23(33-4)22(32-3)12-17(18)8-9-27(19)15-24(28)26-14-25(29)34-5/h6-7,11-13,19H,8-10,14-15H2,1-5H3,(H,26,28)
  • InChiKey: GCXQSJGBLPLCTH-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
Loa Loa (eye worm) hypothetical protein 0.006 0.0235 0.0235
Loa Loa (eye worm) aromatic L-amino acid decarboxylase 0.0158 0.0957 0.0957
Echinococcus multilocularis transient receptor potential ion channel A 0.0093 0.0475 0.0475
Brugia malayi Transient-receptor-potential like protein 0.0036 0.0053 0.0053
Mycobacterium tuberculosis Probable glutamate decarboxylase GadB 0.0158 0.0957 0.5
Echinococcus granulosus transient receptor potential ion channel A 0.0093 0.0475 0.0475
Echinococcus multilocularis aromatic amino acid decarboxylase 0.0158 0.0957 0.0957
Echinococcus multilocularis short transient receptor potential channel 6 0.0064 0.0259 0.0259
Schistosoma mansoni hypothetical protein 0.0305 0.204 0.204
Schistosoma mansoni transient receptor potential channel 0.0064 0.0259 0.0259
Loa Loa (eye worm) TDC-1 protein 0.0158 0.0957 0.0957
Echinococcus granulosus short transient receptor potential channel 6 0.0064 0.0259 0.0259
Echinococcus granulosus pyridoxal dependent decarboxylase 0.0158 0.0957 0.0957
Mycobacterium ulcerans glutamate decarboxylase 0.0158 0.0957 0.5
Schistosoma mansoni sphingosine phosphate lyase 0.1384 1 1
Schistosoma mansoni phenylalanine decarboxylase 0.0158 0.0957 0.0957
Loa Loa (eye worm) hypothetical protein 0.0033 0.0029 0.0029
Loa Loa (eye worm) sphingosine-1-phosphate lyase 1 0.0158 0.0957 0.0957
Schistosoma mansoni phenylalanine decarboxylase 0.0158 0.0957 0.0957
Schistosoma mansoni phenylalanine decarboxylase 0.0158 0.0957 0.0957
Trypanosoma brucei Pyridoxal-dependent decarboxylase conserved domain containing protein, putative 0.0158 0.0957 0.0957
Echinococcus granulosus TRP transient receptor potential channel 0.0036 0.0053 0.0053
Schistosoma mansoni phenylalanine decarboxylase 0.0158 0.0957 0.0957
Trypanosoma cruzi sphingosine 1-phosphate lyase, putative 0.1384 1 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.0499 0.0499
Echinococcus granulosus transient receptor potential gamma protein 0.0096 0.0499 0.0499
Plasmodium falciparum importin beta, putative 0.0029 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0064 0.0259 0.0259
Brugia malayi glutamate decarboxylase, 67 kDa isoform 0.0158 0.0957 0.0957
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0036 0.0053 0.0053
Brugia malayi Pyridoxal-dependent decarboxylase conserved domain containing protein 0.0158 0.0957 0.0957
Brugia malayi glutamate decarboxylase putative 0.0158 0.0957 0.0957
Mycobacterium ulcerans glutamate decarboxylase 0.0158 0.0957 0.5
Brugia malayi biogenic amine synthesis related protein 1 0.0158 0.0957 0.0957
Echinococcus granulosus short transient receptor potential channel 6 0.0064 0.0259 0.0259
Trichomonas vaginalis group II pyridoxal-5-phosphate decarboxylase, putative 0.0158 0.0957 0.5
Echinococcus granulosus sphingosine 1 phosphate lyase 1 0.1384 1 1
Loa Loa (eye worm) glutamate decarboxylase GAD1 0.0158 0.0957 0.0957
Echinococcus multilocularis sphingosine 1 phosphate lyase 1 0.1384 1 1
Echinococcus multilocularis pyridoxal dependent decarboxylase 0.0158 0.0957 0.0957
Echinococcus granulosus snurportin 1 0.0305 0.204 0.204
Entamoeba histolytica s phingosine-1-phosphate lyase 1, putative 0.1384 1 0.5
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0 0.5
Brugia malayi Aromatic-L-amino-acid decarboxylase 0.0158 0.0957 0.0957
Brugia malayi RNA, U transporter 1 0.0081 0.0389 0.0389
Trypanosoma cruzi sphingosine 1-phosphate lyase, putative 0.1384 1 1
Loa Loa (eye worm) hypothetical protein 0.1384 1 1
Trypanosoma brucei sphingosine 1-phosphate lyase, putative 0.1384 1 1
Leishmania major sphingosine 1-phosphate lyase 0.1384 1 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0305 0.204 0.204
Loa Loa (eye worm) hypothetical protein 0.0158 0.0957 0.0957
Echinococcus multilocularis snurportin 1 0.0305 0.204 0.204
Schistosoma mansoni transient receptor potential channel 0.0096 0.0499 0.0499
Plasmodium vivax importin-beta 2, putative 0.0029 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0053 0.0053
Echinococcus multilocularis transient receptor potential gamma protein 0.0096 0.0499 0.0499
Echinococcus multilocularis short transient receptor potential channel 6 0.0064 0.0259 0.0259
Schistosoma mansoni transient receptor potential channel 4 0.0096 0.0499 0.0499
Echinococcus granulosus aromatic amino acid decarboxylase 0.0158 0.0957 0.0957

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) < 30 % Antagonist activity at OX2 receptor (unknown origin) expressed in RD-HGA16 cells assessed as inhibition orexin A-induced calcium mobilization at 10 uM by fluorescence assay ChEMBL. 23941044
Ke(app) (functional) = 6630 nM Antagonist activity at OX1 receptor (unknown origin) expressed in RD-HGA16 cells assessed as inhibition orexin A-induced calcium mobilization by fluorescence assay ChEMBL. 23941044

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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