Detailed information for compound 1471698

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 911.108 | Formula: C42H70N16O7
  • H donors: 5 H acceptors: 11 LogP: -0.97 Rotable bonds: 31
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@@H](C(=O)N1CCN(CC1)c1nc(NCCOCCOCCOCC#C)nc(n1)N1CCN(CC1)C(=O)[C@@H](n1nnc(c1)CC(O)C)CCCCN)n1nnc(c1)CC(O)C
  • InChi: 1S/C42H70N16O7/c1-4-22-63-24-26-65-27-25-64-23-13-45-40-46-41(55-18-14-53(15-19-55)38(61)36(9-5-7-11-43)57-30-34(49-51-57)28-32(2)59)48-42(47-40)56-20-16-54(17-21-56)39(62)37(10-6-8-12-44)58-31-35(50-52-58)29-33(3)60/h1,30-33,36-37,59-60H,5-29,43-44H2,2-3H3,(H,45,46,47,48)/t32?,33?,36-,37-/m0/s1
  • InChiKey: NDZGXTKVGKFUKI-NZNAHNMWSA-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
Mycobacterium tuberculosis Diaminopimelate decarboxylase LysA (DAP decarboxylase) 0.0242 0.6684 1
Onchocerca volvulus 0.0242 0.6684 0.8515
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1289 0.1289
Loa Loa (eye worm) hypothetical protein 0.0279 0.785 0.785
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0034 0.0264 0.0394
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0034 0.0264 0.0264
Loa Loa (eye worm) isocitrate dehydrogenase 0.0034 0.0264 0.0264
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0052 0.0804 0.0804
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0279 0.785 0.785
Trichomonas vaginalis ornithine decarboxylase, putative 0.0242 0.6684 1
Brugia malayi TAR-binding protein 0.0067 0.1289 0.1289
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0279 0.785 0.785
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0279 0.785 0.785
Loa Loa (eye worm) tyrosinase 1 0.0279 0.785 0.785
Leishmania major ornithine decarboxylase, putative 0.0242 0.6684 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0163 0.4251 0.4251
Brugia malayi latrophilin 2 splice variant baaae 0.0111 0.2655 0.2655
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0264 0.0394
Loa Loa (eye worm) hypothetical protein 0.0163 0.4251 0.4251
Schistosoma mansoni hypothetical protein 0.0052 0.0804 0.0804
Brugia malayi ShTK domain containing protein 0.0279 0.785 0.785
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0163 0.4251 0.4251
Loa Loa (eye worm) TAR-binding protein 0.0067 0.1289 0.1289
Echinococcus multilocularis isocitrate dehydrogenase 0.0034 0.0264 0.0264
Trichomonas vaginalis pyridoxal-dependent decarboxylase, putative 0.0242 0.6684 1
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0349 1 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0349 1 1
Echinococcus multilocularis GPCR, family 2 0.0052 0.0804 0.0804
Loa Loa (eye worm) ShTK domain-containing protein 0.0279 0.785 0.785
Loa Loa (eye worm) ShTK domain-containing protein 0.0279 0.785 0.785
Loa Loa (eye worm) hypothetical protein 0.0111 0.2655 0.2655
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0034 0.0264 0.0394
Loa Loa (eye worm) latrophilin receptor protein 2 0.0052 0.0804 0.0804
Onchocerca volvulus 0.0279 0.785 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0052 0.0804 0.0804
Plasmodium vivax S-adenosylmethionine decarboxylase-ornithine decarboxylase, putative 0.0242 0.6684 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1289 0.1289
Giardia lamblia Ornithine decarboxylase 0.0242 0.6684 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1289 0.1289
Schistosoma mansoni hypothetical protein 0.0111 0.2655 0.2655
Toxoplasma gondii diaminopimelate decarboxylase 0.0242 0.6684 1
Brugia malayi Latrophilin receptor protein 2 0.0052 0.0804 0.0804
Schistosoma mansoni hypothetical protein 0.0052 0.0804 0.0804
Toxoplasma gondii isocitrate dehydrogenase 0.0034 0.0264 0.0394
Echinococcus granulosus tar DNA binding protein 0.0067 0.1289 0.1289
Toxoplasma gondii isocitrate dehydrogenase 0.0034 0.0264 0.0394
Schistosoma mansoni hypothetical protein 0.0052 0.0804 0.0804
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0349 1 1
Schistosoma mansoni hypothetical protein 0.0052 0.0804 0.0804
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0052 0.0804 0.0804
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0264 0.0264
Loa Loa (eye worm) pyridoxal-dependent decarboxylase 0.0242 0.6684 0.6684
Trichomonas vaginalis ornithine decarboxylase, putative 0.0242 0.6684 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0034 0.0264 1
Trichomonas vaginalis diaminopimelate decarboxylase, putative 0.0242 0.6684 1
Onchocerca volvulus 0.0279 0.785 1
Brugia malayi isocitrate dehydrogenase 0.0034 0.0264 0.0264
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0264 0.0394
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0034 0.0264 0.0264
Trichomonas vaginalis diaminopimelate decarboxylase, putative 0.0242 0.6684 1
Mycobacterium leprae PROBABLE DIAMINOPIMELATE DECARBOXYLASE LYSA (DAP DECARBOXYLASE) 0.0093 0.2093 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.0804 0.0804
Brugia malayi Pyridoxal-dependent decarboxylase, pyridoxal binding domain containing protein 0.0242 0.6684 0.6684
Onchocerca volvulus 0.0279 0.785 1
Brugia malayi Isocitrate dehydrogenase 0.0034 0.0264 0.0264
Brugia malayi Calcitonin receptor-like protein seb-1 0.0163 0.4251 0.4251
Trichomonas vaginalis ornithine decarboxylase, putative 0.0086 0.1878 0.281
Loa Loa (eye worm) hypothetical protein 0.0279 0.785 0.785
Brugia malayi RNA binding protein 0.0067 0.1289 0.1289
Trichomonas vaginalis conserved hypothetical protein 0.0093 0.2093 0.3131
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.1289 0.1289
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0052 0.0804 0.0804
Plasmodium falciparum S-adenosylmethionine decarboxylase/ornithine decarboxylase 0.0242 0.6684 1
Schistosoma mansoni tyrosinase precursor 0.0279 0.785 0.785
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0052 0.0804 0.0804
Echinococcus granulosus GPCR family 2 0.0052 0.0804 0.0804
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0349 1 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0034 0.0264 0.0264
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.1289 0.1289
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0264 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1289 0.1289
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0264 0.0264
Onchocerca volvulus 0.0279 0.785 1
Trypanosoma brucei ornithine decarboxylase 0.0242 0.6684 1
Echinococcus multilocularis tar DNA binding protein 0.0067 0.1289 0.1289
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0279 0.785 0.785
Mycobacterium ulcerans diaminopimelate decarboxylase LysA 0.0242 0.6684 0.5
Entamoeba histolytica ornithine decarboxylase, putative 0.0242 0.6684 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0264 0.0264
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0034 0.0264 0.0394
Brugia malayi Common central domain of tyrosinase family protein 0.0279 0.785 0.785
Loa Loa (eye worm) RNA binding protein 0.0067 0.1289 0.1289
Schistosoma mansoni tyrosinase precursor 0.0279 0.785 0.785
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1289 0.1289

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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