Detailed information for compound 1581012

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 964.149 | Formula: C48H77N5O15
  • H donors: 6 H acceptors: 8 LogP: 3.89 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)OC(=O)NNC(=O)c2ccc3c(c2)nc([nH]3)C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)OC
  • InChi: 1S/C48H77N5O15/c1-16-34-48(11,60)39(56)25(4)36(54)23(2)21-46(9,61-14)40(67-44-37(55)33(53(12)13)19-24(3)63-44)26(5)38(27(6)43(58)65-34)66-35-22-47(10,62-15)41(28(7)64-35)68-45(59)52-51-42(57)30-17-18-31-32(20-30)50-29(8)49-31/h17-18,20,23-28,33-35,37-41,44,55-56,60H,16,19,21-22H2,1-15H3,(H,49,50)(H,51,57)(H,52,59)/t23-,24-,25+,26+,27-,28+,33+,34-,35+,37-,38+,39-,40-,41+,44+,46-,47-,48-/m1/s1
  • InChiKey: QWNVPNKNPAWNPU-PCGBJRHLSA-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 brucei carnitine O-palmitoyltransferase II, putative 0.0292 0.1657 1
Loa Loa (eye worm) transcription factor SMAD2 0.0138 0.0756 0.0756
Schistosoma mansoni choline o-acyltransferase 0.0203 0.1136 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0013 0.0023
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0013 0.0118
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0013 0.0118
Brugia malayi nuclear hormone receptor 0.0012 0.0013 0.0013
Echinococcus granulosus choline O acetyltransferase 0.0203 0.1136 0.1984
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0013 0.0013
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0013 0.0023
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0013 0.0023
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0013 0.0013
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0013 0.0023
Loa Loa (eye worm) hypothetical protein 0.0012 0.0013 0.0013
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0013 0.0013
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0013 0.0023
Onchocerca volvulus 0.0203 0.1136 1
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0013 0.0023
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0203 0.1136 0.1136
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0292 0.1657 0.2895
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0013 0.0118
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0013 0.0013
Loa Loa (eye worm) hypothetical protein 0.0012 0.0013 0.0013
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0292 0.1657 0.1657
Loa Loa (eye worm) choline O-acetyltransferase 0.0203 0.1136 0.1136
Schistosoma mansoni choline o-acyltransferase 0.0203 0.1136 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0138 0.0756 0.0756
Leishmania major carnitine palmitoyltransferase-like protein 0.0292 0.1657 0.1137
Loa Loa (eye worm) hypothetical protein 0.0012 0.0013 0.0013
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0984 0.5724 1
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0013 0.0013
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0984 0.5724 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0013 0.0013
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0013 0.0013
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0013 0.0013
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0013 0.0013
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0013 0.0023
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0984 0.5724 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0013 0.0013
Onchocerca volvulus 0.0203 0.1136 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0013 0.0118
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0013 0.0023
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0013 0.0013
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0013 0.0013
Loa Loa (eye worm) hypothetical protein 0.0012 0.0013 0.0013
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0013 0.0118
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0984 0.5724 1
Schistosoma mansoni coup transcription factor 0.0012 0.0013 0.0118
Loa Loa (eye worm) hypothetical protein 0.0012 0.0013 0.0013
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0013 0.0013
Brugia malayi nuclear receptor NHR-88 0.0012 0.0013 0.0013
Loa Loa (eye worm) hypothetical protein 0.0012 0.0013 0.0013
Brugia malayi ecdysteroid receptor 0.0012 0.0013 0.0013
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0013 0.0013
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0013 0.0023
Brugia malayi MH2 domain containing protein 0.0138 0.0756 0.0756
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0013 0.0023
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0013 0.0118
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0013 0.0118
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0292 0.1657 0.2895
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0013 0.0118
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0013 0.0023
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0013 0.0013
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0013 0.0013
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0013 0.0013
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0013 0.0118
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0203 0.1136 0.1136
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0013 0.0118
Onchocerca volvulus 0.0203 0.1136 1
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0292 0.1657 0.1137
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0013 0.0013
Brugia malayi steroid hormone receptor 0.0012 0.0013 0.0013
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0013 0.0013
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0013 0.0023
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0013 0.0013
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0013 0.0118
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0984 0.5724 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0013 0.0023
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0013 0.0023
Loa Loa (eye worm) hypothetical protein 0.0012 0.0013 0.0013
Loa Loa (eye worm) hypothetical protein 0.1712 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0013 0.0013
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0013 0.0013
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0013 0.0023
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0013 0.0023
Echinococcus multilocularis choline O acetyltransferase 0.0203 0.1136 0.1984
Onchocerca volvulus 0.0203 0.1136 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0013 0.0013
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0013 0.0118
Brugia malayi Choline O-acetyltransferase 0.0203 0.1136 0.1136
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0013 0.0013
Brugia malayi Choline O-acetyltransferase 0.0203 0.1136 0.1136
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0292 0.1657 0.1657
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0013 0.0023
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0013 0.0013
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0013 0.0023
Loa Loa (eye worm) hypothetical protein 0.0203 0.1136 0.1136

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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