Detailed information for compound 806637

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 488.621 | Formula: C29H36N4O3
  • H donors: 0 H acceptors: 3 LogP: 4.93 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(Cc1nnc(o1)c1ccccc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)CC1CCCC1
  • InChi: 1S/C29H36N4O3/c1-32(21-27-30-31-29(36-27)24-11-3-2-4-12-24)20-23-10-7-13-26(18-23)35-25-14-16-33(17-15-25)28(34)19-22-8-5-6-9-22/h2-4,7,10-13,18,22,25H,5-6,8-9,14-17,19-21H2,1H3
  • InChiKey: FIKICZFCDSBMDG-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
Trichomonas vaginalis alpha-glucosidase, putative 0.1249 0.1264 0.1257
Trichomonas vaginalis glycoside hydrolases, putative 0.0232 0.0161 0.0152
Echinococcus granulosus bile acid beta glucosidase 0.8459 0.909 0.9273
Loa Loa (eye worm) hypothetical protein 0.0559 0.0516 0.0516
Trichomonas vaginalis beta-mannosidase, putative 0.0127 0.0047 0.0039
Giardia lamblia Ceramide glucosyltransferase 0.4132 0.4394 1
Trichomonas vaginalis beta-glucosidase, putative 0.0232 0.0161 0.0152
Echinococcus granulosus non lysosomal glucosylceramidase 0.8459 0.909 0.9273
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0125 0.0044 0.0029
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0125 0.0044 0.0037
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.9115 0.9802 1
Trichomonas vaginalis glucosylceramidase, putative 0.6429 0.6886 0.6884
Toxoplasma gondii melibiase subfamily protein 0.0125 0.0044 0.0286
Echinococcus granulosus neutral alpha glucosidase AB 0.1249 0.1264 0.1282
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0125 0.0044 0.0029
Trypanosoma brucei glucosidase, putative 0.1249 0.1264 1
Schistosoma mansoni bile acid beta-glucosidase-related 0.8459 0.909 0.9272
Trichomonas vaginalis glucosylceramidase, putative 0.9298 1 1
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0125 0.0044 0.0037
Echinococcus multilocularis lysosomal alpha glucosidase 0.7142 0.766 0.7813
Trichomonas vaginalis maltase-glucoamylase, putative 0.1249 0.1264 0.1257
Echinococcus multilocularis neutral alpha glucosidase AB 0.1249 0.1264 0.1282
Loa Loa (eye worm) hypothetical protein 0.0683 0.065 0.065
Loa Loa (eye worm) glycosyl hydrolase family 2 0.0222 0.015 0.015
Onchocerca volvulus Glucosylceramidase homolog 0.6101 0.653 0.6425
Echinococcus multilocularis alpha glucosidase 0.0098 0.0016 0.0007
Loa Loa (eye worm) hypothetical protein 0.0092 0.0008 0.0008
Trichomonas vaginalis alpha-glucosidase, putative 0.0683 0.065 0.0643
Trichomonas vaginalis glucosylceramidase, putative 0.9298 1 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.1249 0.1264 0.1257
Schistosoma mansoni ceramide glucosyltransferase 0.9115 0.9802 1
Trichomonas vaginalis glucosylceramidase, putative 0.9298 1 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0683 0.065 0.0643
Mycobacterium leprae Putative uncharacterized protein ML2045 0.0098 0.0016 0.5
Schistosoma mansoni bile acid beta-glucosidase-related 0.8459 0.909 0.9272
Trichomonas vaginalis glucosylceramidase, putative 0.6429 0.6886 0.6884
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0125 0.0044 0.0036
Echinococcus multilocularis non lysosomal glucosylceramidase 0.8459 0.909 0.9273
Brugia malayi Ceramide glucosyltransferase 0.9115 0.9802 0.9802
Echinococcus granulosus alpha glucosidase 0.0098 0.0016 0.0007
Trichomonas vaginalis sucrase-isomaltase, putative 0.1249 0.1264 0.1257
Trichomonas vaginalis alpha-glucosidase, putative 0.0683 0.065 0.0643
Trichomonas vaginalis glucosylceramidase, putative 0.6101 0.653 0.6527
Brugia malayi Melibiase family protein 0.0125 0.0044 0.0036
Trichomonas vaginalis glucosylceramidase, putative 0.9298 1 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.1249 0.1264 0.1264
Trichomonas vaginalis glucosylceramidase, putative 0.6101 0.653 0.6527
Brugia malayi manba-prov protein 0.0127 0.0047 0.0039
Echinococcus multilocularis beta galactosidase 0.0185 0.011 0.0104
Schistosoma mansoni beta-mannosidase 0.0127 0.0047 0.0032
Brugia malayi Glycosyl hydrolases family 31 protein 0.7142 0.766 0.7658
Trichomonas vaginalis glucosylceramidase, putative 0.6101 0.653 0.6527
Trichomonas vaginalis glucosylceramidase, putative 0.9298 1 1
Mycobacterium tuberculosis Trehalose synthase TreS 0.0098 0.0016 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0393 0.0335 0.0327
Trichomonas vaginalis alpha-glucosidase, putative 0.1249 0.1264 0.1257
Schistosoma mansoni alpha glucosidase 0.1249 0.1264 0.1276
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0683 0.065 0.5113
Loa Loa (eye worm) hypothetical protein 0.0185 0.011 0.011
Trichomonas vaginalis glucosylceramidase, putative 0.6101 0.653 0.6527
Loa Loa (eye worm) alpha amylase 0.0098 0.0016 0.0016
Trichomonas vaginalis glucosylceramidase, putative 0.6101 0.653 0.6527
Loa Loa (eye worm) beta-glucuronidase 0.0211 0.0138 0.0138
Mycobacterium ulcerans trehalose synthase TreS 0.0098 0.0016 0.5
Loa Loa (eye worm) alpha amylase 0.0098 0.0016 0.0016
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0125 0.0044 0.0029
Trypanosoma cruzi hypothetical protein, conserved 0.1249 0.1264 1
Trichomonas vaginalis beta-galactosidase, putative 0.0393 0.0335 0.0327
Trichomonas vaginalis glycoside hydrolase, putative 0.0544 0.0499 0.0491
Trichomonas vaginalis alpha-glucosidase, putative 0.1249 0.1264 0.1257
Schistosoma mansoni alpha-glucosidase 0.6576 0.7046 0.7185
Echinococcus granulosus ceramide glucosyltransferase 0.9115 0.9802 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0125 0.0044 0.0029
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0125 0.0044 0.0029
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0683 0.065 0.0643
Schistosoma mansoni hypothetical protein 0.0289 0.0223 0.0212
Trichomonas vaginalis glucosylceramidase, putative 0.6101 0.653 0.6527
Mycobacterium tuberculosis Probable alpha-glucosidase AglA (maltase) (glucoinvertase) (glucosidosucrase) (maltase-glucoamylase) (lysosomal alpha-glucosidas 0.0098 0.0016 0.5
Leishmania major alpha glucosidase II subunit, putative 0.1249 0.1264 1
Trichomonas vaginalis glucosylceramidase, putative 0.6101 0.653 0.6527
Brugia malayi Glycosyl hydrolases family 2, sugar binding domain containing protein 0.0222 0.015 0.0141
Loa Loa (eye worm) hypothetical protein 0.0125 0.0044 0.0044
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0125 0.0044 0.0037
Loa Loa (eye worm) ceramide glucosyltransferase 0.9115 0.9802 0.9802
Schistosoma mansoni beta-galactosidase 0.0185 0.011 0.0096
Brugia malayi Alpha amylase, catalytic domain containing protein 0.0098 0.0016 0.0007
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.9298 1 1
Brugia malayi Beta-glucuronidase precursor 0.0211 0.0138 0.013
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.1249 0.1264 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0683 0.065 0.0643
Trichomonas vaginalis alpha-glucosidase, putative 0.1249 0.1264 0.1257
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0125 0.0044 0.0029
Trypanosoma cruzi hypothetical protein, conserved 0.1249 0.1264 1
Echinococcus multilocularis ceramide glucosyltransferase 0.9115 0.9802 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0683 0.065 0.0643
Schistosoma mansoni hypothetical protein 0.0118 0.0037 0.0022
Echinococcus granulosus lysosomal alpha glucosidase 0.7142 0.766 0.7813
Schistosoma mansoni ceramide glucosyltransferase 0.9115 0.9802 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0683 0.065 0.0643
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.1249 0.1264 0.1257
Echinococcus multilocularis bile acid beta glucosidase 0.8459 0.909 0.9273
Trichomonas vaginalis alpha-glucosidase, putative 0.1249 0.1264 0.1257
Entamoeba histolytica oligo-1,6-glucosidase, putative 0.0098 0.0016 0.0057
Brugia malayi Glycosyl hydrolases family 31 protein 0.0683 0.065 0.0643
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.1249 0.1264 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0683 0.065 0.0643
Echinococcus granulosus beta galactosidase 0.0185 0.011 0.0104
Onchocerca volvulus 0.4553 0.485 0.4589
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.7142 0.766 0.766
Echinococcus multilocularis lysosomal alpha glucosidase 0.7142 0.766 0.7813
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.1249 0.1264 0.1257
Entamoeba histolytica beta-galactosidase, putative 0.0265 0.0197 0.15
Schistosoma mansoni alpha-glucosidase 0.6576 0.7046 0.7185
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.1249 0.1264 1
Trichomonas vaginalis glucosylceramidase, putative 0.9298 1 1
Loa Loa (eye worm) hypothetical protein 0.571 0.6106 0.6106
Brugia malayi Alpha amylase, catalytic domain containing protein 0.0098 0.0016 0.0007

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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