Detailed information for compound 235469

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 627.77 | Formula: C37H45N3O6
  • H donors: 2 H acceptors: 4 LogP: 6.1 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cccc(c1)C(=O)CN1CCCC[C@H]1C(=O)N[C@H](C(=O)NC(C(=O)OC(C)(C)C)Cc1ccccc1)Cc1ccccc1
  • InChi: 1S/C37H45N3O6/c1-37(2,3)46-36(44)31(23-27-16-9-6-10-17-27)39-34(42)30(22-26-14-7-5-8-15-26)38-35(43)32-20-11-12-21-40(32)25-33(41)28-18-13-19-29(24-28)45-4/h5-10,13-19,24,30-32H,11-12,20-23,25H2,1-4H3,(H,38,43)(H,39,42)/t30-,31?,32-/m0/s1
  • InChiKey: XEMBLFJITCAZQT-GFMLHKOCSA-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
Echinococcus granulosus protein jagged 1 0.0254 0.2941 0.2941
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0038 0.0081 0.0081
Loa Loa (eye worm) acetyltransferase 0.0156 0.1637 0.1637
Echinococcus multilocularis protein jagged 2 0.0254 0.2941 0.2941
Loa Loa (eye worm) Notch2 0.0254 0.2941 0.2941
Echinococcus granulosus slit 2 protein 0.0254 0.2941 0.2941
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0038 0.0081 0.5
Schistosoma mansoni notch 0.0254 0.2941 0.2941
Loa Loa (eye worm) animal heme peroxidase 0.0788 1 1
Loa Loa (eye worm) hypothetical protein 0.0788 1 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0052 0.0259 0.0259
Loa Loa (eye worm) hypothetical protein 0.0254 0.2941 0.2941
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0254 0.2941 0.2753
Loa Loa (eye worm) hypothetical protein 0.0254 0.2941 0.2941
Loa Loa (eye worm) hypothetical protein 0.0788 1 1
Loa Loa (eye worm) hypothetical protein 0.0788 1 1
Loa Loa (eye worm) hypothetical protein 0.0254 0.2941 0.2941
Loa Loa (eye worm) animal heme peroxidase 0.0788 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.0437 0.0437
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.0926 0.0926
Loa Loa (eye worm) hypothetical protein 0.0254 0.2941 0.2941
Onchocerca volvulus Neurogenic locus notch homolog 0.0254 0.2941 0.2753
Schistosoma mansoni cell polarity protein 0.0254 0.2941 0.2941
Loa Loa (eye worm) hypothetical protein 0.0254 0.2941 0.2941
Brugia malayi EGF-like domain containing protein 0.0254 0.2941 0.2941
Schistosoma mansoni peroxidasin 0.0788 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0065 0.0437 1
Brugia malayi notch-like transmembrane receptor 0.0254 0.2941 0.2941
Echinococcus granulosus peroxidasin 0.0788 1 1
Echinococcus multilocularis fibropellin Ia 0.0254 0.2941 0.2941
Giardia lamblia High cysteine protein 0.0254 0.2941 1
Brugia malayi Peroxidasin 0.0788 1 1
Loa Loa (eye worm) hypothetical protein 0.0788 1 1
Echinococcus multilocularis neurogenic locus notch protein 0.0254 0.2941 0.2941
Brugia malayi exodeoxyribonuclease III family protein 0.0038 0.0081 0.0081
Schistosoma mansoni hypothetical protein 0.0056 0.0309 0.0309
Onchocerca volvulus Dual oxidase homolog 0.0788 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0788 1 1
Loa Loa (eye worm) hypothetical protein 0.0254 0.2941 0.2941
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.0497 0.0497
Loa Loa (eye worm) hypothetical protein 0.0254 0.2941 0.2941
Schistosoma mansoni hypothetical protein 0.0254 0.2941 0.2941
Onchocerca volvulus Peroxidase homolog 0.0788 1 1
Loa Loa (eye worm) hypothetical protein 0.007 0.0497 0.0497
Schistosoma mansoni hypothetical protein 0.007 0.0497 0.0497
Brugia malayi GCC2 and GCC3 family protein 0.0254 0.2941 0.2941
Loa Loa (eye worm) hypothetical protein 0.0788 1 1
Schistosoma mansoni hypothetical protein 0.0254 0.2941 0.2941
Loa Loa (eye worm) hypothetical protein 0.0254 0.2941 0.2941
Treponema pallidum exodeoxyribonuclease (exoA) 0.0038 0.0081 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.0045 0.0045
Brugia malayi acetyltransferase, GNAT family protein 0.0156 0.1637 0.1637
Loa Loa (eye worm) hypothetical protein 0.0254 0.2941 0.2941
Echinococcus multilocularis neurogenic locus protein delta 0.0254 0.2941 0.2941
Loa Loa (eye worm) hypothetical protein 0.0254 0.2941 0.2941
Loa Loa (eye worm) hypothetical protein 0.0254 0.2941 0.2941
Schistosoma mansoni hypothetical protein 0.0254 0.2941 0.2941
Echinococcus multilocularis protein jagged 1 0.0254 0.2941 0.2941
Loa Loa (eye worm) hypothetical protein 0.0254 0.2941 0.2941
Schistosoma mansoni notch 0.0254 0.2941 0.2941
Loa Loa (eye worm) hypothetical protein 0.0254 0.2941 0.2941
Loa Loa (eye worm) hypothetical protein 0.0788 1 1
Loa Loa (eye worm) hypothetical protein 0.0254 0.2941 0.2941
Schistosoma mansoni peroxidasin 0.0788 1 1
Loa Loa (eye worm) hypothetical protein 0.0254 0.2941 0.2941
Echinococcus multilocularis microtubule associated protein 2 0.067 0.8439 0.8439
Brugia malayi Muscle positioning protein 4 0.0254 0.2941 0.2941
Echinococcus granulosus neurogenic locus notch protein 0.0254 0.2941 0.2941
Onchocerca volvulus Peroxidase homolog 0.0788 1 1
Brugia malayi Cadherin domain containing protein 0.0254 0.2941 0.2941
Schistosoma mansoni hypothetical protein 0.0254 0.2941 0.2941
Loa Loa (eye worm) hypothetical protein 0.0254 0.2941 0.2941
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.0926 0.0926
Trichomonas vaginalis bromodomain-containing protein, putative 0.0046 0.0179 1
Onchocerca volvulus Putative cubilin 0.0254 0.2941 0.2753
Loa Loa (eye worm) hypothetical protein 0.0254 0.2941 0.2941
Schistosoma mansoni hypothetical protein 0.0254 0.2941 0.2941
Echinococcus granulosus survival motor neuron protein 1 0.0254 0.2941 0.2941
Giardia lamblia Histone acetyltransferase GCN5 0.0042 0.0128 0.0165
Brugia malayi EGF-like domain containing protein 0.0254 0.2941 0.2941
Loa Loa (eye worm) hypothetical protein 0.0254 0.2941 0.2941
Echinococcus granulosus protein jagged 1 0.0254 0.2941 0.2941
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0156 0.1637 0.1637
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0437 1
Schistosoma mansoni septate junction protein 0.0254 0.2941 0.2941
Echinococcus granulosus histone acetyltransferase KAT2B 0.0046 0.0179 0.0179
Loa Loa (eye worm) hypothetical protein 0.0254 0.2941 0.2941
Onchocerca volvulus 0.0254 0.2941 0.2753
Echinococcus granulosus neural cadherin 0.0254 0.2941 0.2941
Schistosoma mansoni notch 0.0254 0.2941 0.2941
Schistosoma mansoni slit 0.0254 0.2941 0.2941
Schistosoma mansoni hypothetical protein 0.0052 0.0259 0.0259
Brugia malayi Cytochrome P450 family protein 0.0036 0.0045 0.0045
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.0437 0.0437
Loa Loa (eye worm) hypothetical protein 0.0102 0.0926 0.0926
Brugia malayi Animal haem peroxidase family protein 0.0788 1 1
Onchocerca volvulus 0.0788 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0065 0.0437 1
Loa Loa (eye worm) hypothetical protein 0.0788 1 1
Echinococcus multilocularis peroxidasin 0.0788 1 1
Brugia malayi Animal haem peroxidase family protein 0.0788 1 1
Echinococcus multilocularis survival motor neuron protein 1 0.0254 0.2941 0.2941
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0437 1
Brugia malayi EGF-like domain containing protein 0.0254 0.2941 0.2941
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0038 0.0081 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0788 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.0926 0.0926
Loa Loa (eye worm) hypothetical protein 0.0254 0.2941 0.2941
Onchocerca volvulus 0.0254 0.2941 0.2753
Echinococcus granulosus notch 0.0254 0.2941 0.2941
Echinococcus multilocularis neurogenic locus protein delta 0.0254 0.2941 0.2941
Loa Loa (eye worm) hypothetical protein 0.0788 1 1
Loa Loa (eye worm) hypothetical protein 0.0254 0.2941 0.2941
Echinococcus granulosus microtubule associated protein 2 0.067 0.8439 0.8439
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0038 0.0081 0.0081
Plasmodium falciparum histone acetyltransferase GCN5 0.0042 0.0128 1
Schistosoma mansoni survival motor neuron protein 0.0052 0.0259 0.0259
Loa Loa (eye worm) hypothetical protein 0.0788 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0437 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0038 0.0081 0.5
Onchocerca volvulus 0.0254 0.2941 0.2753
Schistosoma mansoni laminin gamma-3 chain 0.0254 0.2941 0.2941
Schistosoma mansoni hypothetical protein 0.0254 0.2941 0.2941
Loa Loa (eye worm) hypothetical protein 0.0788 1 1
Brugia malayi Calcium binding EGF domain containing protein 0.0254 0.2941 0.2941
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0046 0.0179 0.0342
Echinococcus multilocularis protein jagged 1 0.0254 0.2941 0.2941
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0046 0.0179 0.0342
Entamoeba histolytica acetyltransferase, GNAT family 0.0042 0.0128 1
Toxoplasma gondii aldehyde dehydrogenase 0.0065 0.0437 0.1244
Echinococcus multilocularis notch 0.0254 0.2941 0.2941
Brugia malayi Calcium binding EGF domain containing protein 0.0254 0.2941 0.2941
Brugia malayi EGF-like domain containing protein 0.0254 0.2941 0.2941
Onchocerca volvulus Peroxidasin homolog 0.0788 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0788 1 1
Schistosoma mansoni microtubule-associated protein tau 0.067 0.8439 0.8439
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0065 0.0437 0.0437
Loa Loa (eye worm) hypothetical protein 0.0788 1 1
Loa Loa (eye worm) hypothetical protein 0.0788 1 1
Onchocerca volvulus Peroxidasin homolog 0.0788 1 1
Loa Loa (eye worm) notch protein 0.0254 0.2941 0.2941
Echinococcus multilocularis neural cadherin 0.0254 0.2941 0.2941
Onchocerca volvulus 0.0254 0.2941 0.2753
Loa Loa (eye worm) hypothetical protein 0.0254 0.2941 0.2941
Echinococcus granulosus fibropellin Ia 0.0254 0.2941 0.2941
Onchocerca volvulus Slit protein homolog 0.0254 0.2941 0.2753
Brugia malayi hypothetical protein 0.0254 0.2941 0.2941
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0156 0.1637 0.1637
Brugia malayi Delta serrate ligand family protein 0.0254 0.2941 0.2941
Echinococcus granulosus protein jagged 2 0.0254 0.2941 0.2941
Brugia malayi Animal haem peroxidase family protein 0.0788 1 1
Brugia malayi EGF-like domain containing protein 0.0254 0.2941 0.2941
Echinococcus granulosus histone acetyltransferase KAT2B 0.0152 0.1579 0.1579
Schistosoma mansoni notch 0.0254 0.2941 0.2941
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0046 0.0179 1
Brugia malayi Cadherin domain containing protein 0.0254 0.2941 0.2941
Brugia malayi EGF-like domain containing protein 0.0254 0.2941 0.2941
Echinococcus granulosus protein jagged 2 0.0254 0.2941 0.2941
Echinococcus multilocularis neurogenic locus notch protein 0.0254 0.2941 0.2941
Echinococcus multilocularis neurogenic locus notch protein 4 0.0254 0.2941 0.2941
Echinococcus multilocularis slit 2 protein 0.0254 0.2941 0.2941
Loa Loa (eye worm) hypothetical protein 0.0254 0.2941 0.2941
Echinococcus multilocularis fat cadherin tumor suppressor 0.0254 0.2941 0.2941
Onchocerca volvulus 0.0788 1 1
Schistosoma mansoni ap endonuclease 0.0038 0.0081 0.0081
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0038 0.0081 0.5
Brugia malayi EGF-like domain containing protein 0.0254 0.2941 0.2941
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0254 0.2941 0.2941
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0046 0.0179 1
Brugia malayi Blistered cuticle protein 3 0.0788 1 1
Echinococcus granulosus delta-like protein 1 0.0254 0.2941 0.2941
Brugia malayi Calcium binding EGF domain containing protein 0.0254 0.2941 0.2941
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0038 0.0081 0.0081
Toxoplasma gondii EGF family domain-containing protein 0.0254 0.2941 1
Onchocerca volvulus 0.0254 0.2941 0.2753
Schistosoma mansoni notch 0.0254 0.2941 0.2941
Echinococcus granulosus neurogenic locus notch protein 0.0254 0.2941 0.2941
Loa Loa (eye worm) hypothetical protein 0.0788 1 1
Schistosoma mansoni notch 0.0254 0.2941 0.2941
Echinococcus granulosus neurogenic locus notch protein 4 0.0254 0.2941 0.2941
Brugia malayi Animal haem peroxidase family protein 0.0788 1 1
Loa Loa (eye worm) hypothetical protein 0.0788 1 1
Brugia malayi Animal haem peroxidase family protein 0.0788 1 1
Schistosoma mansoni ap endonuclease 0.0038 0.0081 0.0081
Onchocerca volvulus 0.0788 1 1
Echinococcus granulosus neurogenic locus protein delta 0.0254 0.2941 0.2941
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0065 0.0437 0.0437
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0254 0.2941 0.2941
Schistosoma mansoni hypothetical protein 0.0254 0.2941 0.2941
Loa Loa (eye worm) blistered cuticle protein 3 0.0788 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 40 uM The compound was tested for the inhibitory activity of FK506 binding protein ChEMBL. 1447733

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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