Detailed information for compound 1767223

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.591 | Formula: C29H34N2O4
  • H donors: 2 H acceptors: 4 LogP: 2 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)c(ccn2)[C@@H](CC[C@@H]1CCN(C[C@@H]1C(=O)O)C1CC(C1)c1ccccc1)O
  • InChi: 1S/C29H34N2O4/c1-35-23-8-9-27-25(17-23)24(11-13-30-27)28(32)10-7-20-12-14-31(18-26(20)29(33)34)22-15-21(16-22)19-5-3-2-4-6-19/h2-6,8-9,11,13,17,20-22,26,28,32H,7,10,12,14-16,18H2,1H3,(H,33,34)/t20-,21?,22?,26+,28-/m1/s1
  • InChiKey: VSLZNKFMVLGHTG-RVUMWVDYSA-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
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0321 0.0772 1
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0321 0.0772 1
Mycobacterium leprae Probable pyruvate kinase PykA 0.0069 0.0112 0.001
Brugia malayi Pyruvate kinase, muscle isozyme 0.0069 0.0112 0.1026
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0321 0.0772 1
Entamoeba histolytica pyruvate kinase, putative 0.0048 0.0058 0.029
Plasmodium falciparum DNA gyrase subunit B 0.0072 0.012 0.1273
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0321 0.0772 1
Mycobacterium ulcerans thiamine biosynthesis oxidoreductase ThiO 0.0321 0.0772 0.0668
Leishmania major pyruvate kinase 0.0069 0.0112 0.1269
Mycobacterium tuberculosis Possible thiamine biosynthesis oxidoreductase ThiO 0.0321 0.0772 0.0729
Schistosoma mansoni DNA topoisomerase II 0.004 0.0037 0.0012
Schistosoma mansoni pyruvate kinase 0.0069 0.0112 0.0087
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0321 0.0772 1
Leishmania major mitochondrial DNA topoisomerase II 0.004 0.0037 0.027
Plasmodium falciparum DNA gyrase subunit A 0.0136 0.0289 0.3532
Brugia malayi RE18450p 0.0321 0.0772 1
Echinococcus granulosus pyruvate kinase 0.0069 0.0112 0.1167
Loa Loa (eye worm) hypothetical protein 0.0321 0.0772 0.0738
Leishmania major hypothetical protein, conserved 0.0321 0.0772 1
Plasmodium falciparum DNA topoisomerase 2 0.004 0.0037 0.0156
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0321 0.0772 1
Schistosoma mansoni fad oxidoreductase 0.0321 0.0772 0.0749
Trypanosoma cruzi pyruvate kinase 2, putative 0.0069 0.0112 0.1269
Giardia lamblia Pyruvate kinase 0.0069 0.0112 0.1167
Toxoplasma gondii DNA topoisomerase 2, putative 0.004 0.0037 0.0478
Leishmania major pyruvate kinase 0.0069 0.0112 0.1269
Toxoplasma gondii pyruvate kinase PyK1 0.0069 0.0112 0.1456
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0136 0.0289 0.0195
Plasmodium vivax DNA gyrase subunit B, putative 0.0072 0.012 0.1273
Plasmodium falciparum pyruvate kinase 0.0069 0.0112 0.1167
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0136 0.0289 0.3743
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0072 0.012 0.0009
Echinococcus granulosus DNA topoisomerase 2 alpha 0.004 0.0037 0.0156
Brugia malayi cDNA sequence BC016226 0.0321 0.0772 1
Loa Loa (eye worm) pyruvate kinase 0.0069 0.0112 0.0076
Plasmodium vivax pyruvate kinase, putative 0.0069 0.0112 0.1167
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0321 0.0772 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.004 0.0037 0.027
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0321 0.0772 1
Mycobacterium ulcerans D-amino acid oxidase Aao 0.3854 1 1
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0321 0.0772 1
Chlamydia trachomatis DNA gyrase subunit B 0.0072 0.012 0.012
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0321 0.0772 1
Trichomonas vaginalis pyruvate kinase, putative 0.0069 0.0112 1
Loa Loa (eye worm) hypothetical protein 0.0321 0.0772 0.0738
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0321 0.0772 0.0749
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.3854 1 1
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0321 0.0772 0.0668
Chlamydia trachomatis D-amino acid dehydrogenase 0.0321 0.0772 1
Loa Loa (eye worm) pyruvate kinase 0.0069 0.0112 0.0076
Onchocerca volvulus Putative fad oxidoreductase 0.0321 0.0772 1
Leishmania major hypothetical protein, conserved 0.0321 0.0772 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.0112 0.0076
Echinococcus multilocularis pyruvate kinase 0.0069 0.0112 0.1167
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0321 0.0772 1
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase 0.0321 0.0772 0.0668
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0321 0.0772 1
Trypanosoma brucei DNA topoisomerase ii 0.004 0.0037 0.027
Echinococcus multilocularis pyruvate kinase 0.0069 0.0112 0.1167
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.004 0.0037 0.027
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0321 0.0772 1
Onchocerca volvulus Pyruvate kinase homolog 0.0069 0.0112 0.1026
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0321 0.0772 1
Onchocerca volvulus Pyruvate kinase homolog 0.0069 0.0112 0.1026
Schistosoma mansoni fad oxidoreductase 0.0321 0.0772 0.0749
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0321 0.0772 1
Onchocerca volvulus Pyruvate kinase homolog 0.0069 0.0112 0.1026
Chlamydia trachomatis DNA gyrase subunit B 0.0072 0.012 0.012
Mycobacterium ulcerans DNA gyrase subunit A 0.0136 0.0289 0.0179
Mycobacterium leprae Possible thiamine biosynthesis oxidoreductase ThiO 0.0321 0.0772 0.0676
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0321 0.0772 1
Plasmodium vivax DNA topoisomerase II, putative 0.004 0.0037 0.0156
Giardia lamblia DNA topoisomerase II 0.0036 0.0028 0.0036
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0321 0.0772 1
Toxoplasma gondii pyruvate kinase PyKII 0.0035 0.0025 0.0327
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0136 0.0289 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.004 0.0037 0.0156
Loa Loa (eye worm) pyruvate kinase-PB 0.0048 0.0058 0.0021
Trypanosoma cruzi pyruvate kinase 2, putative 0.0069 0.0112 0.1269
Trypanosoma brucei pyruvate kinase 1, putative 0.0069 0.0112 0.1269
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0321 0.0772 1
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0136 0.0289 1
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0321 0.0772 1
Trichomonas vaginalis pyruvate kinase, putative 0.0069 0.0112 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0321 0.0772 1
Mycobacterium ulcerans DNA gyrase subunit B 0.0072 0.012 0.0008
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0321 0.0772 1
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0321 0.0772 1
Mycobacterium leprae Probable cholesterol oxidase precursor ChoD (cholesterol-O2 oxidoreductase) 0.0321 0.0772 0.0676
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0321 0.0772 1
Echinococcus granulosus pyruvate kinase 0.0069 0.0112 0.1167
Brugia malayi Pyruvate kinase, M2 isozyme 0.0069 0.0112 0.1026
Trypanosoma brucei pyruvate kinase 1 0.0069 0.0112 0.1269
Schistosoma mansoni NAD dehydrogenase 0.0321 0.0772 0.0749
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase GlpD2 0.0321 0.0772 0.0668
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0321 0.0772 1
Echinococcus multilocularis pyruvate kinase 0.0054 0.0075 0.0662
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0321 0.0772 1
Schistosoma mansoni pyruvate kinase 0.0069 0.0112 0.0087
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0321 0.0772 0.0749
Schistosoma mansoni d-amino acid oxidase 0.3854 1 1
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0321 0.0772 0.0738
Plasmodium vivax DNA gyrase subunit A, putative 0.0136 0.0289 0.3532
Loa Loa (eye worm) hypothetical protein 0.0048 0.0058 0.0021
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0321 0.0772 1
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.3533 0.9161 1
Toxoplasma gondii hypothetical protein 0.0321 0.0772 1
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0321 0.0772 1
Chlamydia trachomatis DNA gyrase subunit A 0.0136 0.0289 0.2678
Loa Loa (eye worm) hypothetical protein 0.0321 0.0772 0.0738
Loa Loa (eye worm) pyruvate kinase 0.0069 0.0112 0.0076

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.
 
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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