Detailed information for compound 438108

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1006.22 | Formula: C53H83NO17
  • H donors: 8 H acceptors: 8 LogP: 2.65 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 3
  • SMILES: C/C=C/C=C/C(=O)NCCO[C@@H]1[C@@H](C)O[C@@H]([C@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](CO2)C)C)C1)C
  • InChi: 1S/C53H83NO17/c1-8-9-10-11-37(56)54-20-21-63-45-29(5)66-49(43(61)41(45)59)69-46-36(24-55)68-50(47(44(46)62)70-48-42(60)40(58)39(57)28(4)65-48)67-31-15-17-51(6)30(22-31)12-13-32-33(51)16-18-52(7)34(32)23-35-38(52)27(3)53(71-35)19-14-26(2)25-64-53/h8-12,26-29,31-36,38-50,55,57-62H,13-25H2,1-7H3,(H,54,56)/b9-8+,11-10+/t26-,27+,28-,29-,31+,32-,33+,34+,35+,36-,38+,39-,40+,41-,42+,43+,44+,45-,46-,47-,48-,49-,50-,51+,52+,53-/m1/s1
  • InChiKey: JBXRJHBCVDWSNQ-YVSBCRHDSA-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
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0215 0.277 0.277
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0215 0.277 0.277
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0113 0.0297 0.0297
Loa Loa (eye worm) animal heme peroxidase 0.0511 1 1
Onchocerca volvulus Peroxidase homolog 0.0511 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0215 0.277 0.277
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0215 0.277 0.277
Brugia malayi Animal haem peroxidase family protein 0.0511 1 1
Onchocerca volvulus 0.0215 0.277 0.277
Schistosoma mansoni RAR-like nuclear receptor 0.0215 0.277 0.277
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0215 0.277 0.277
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0113 0.0297 0.0297
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0215 0.277 0.277
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0215 0.277 0.277
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0215 0.277 0.277
Schistosoma mansoni thyroid hormone receptor 0.0215 0.277 0.277
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0215 0.277 0.277
Loa Loa (eye worm) hypothetical protein 0.0215 0.277 0.277
Brugia malayi Nuclear hormone receptor-like 1 0.0113 0.0297 0.0297
Onchocerca volvulus Bile acid receptor homolog 0.0215 0.277 0.277
Brugia malayi Nuclear hormone receptor-like 1 0.0113 0.0297 0.0297
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0215 0.277 0.277
Echinococcus granulosus muscleblind protein 0.0154 0.1293 0.1293
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0215 0.277 0.277
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0215 0.277 0.277
Schistosoma mansoni coup transcription factor 0.0215 0.277 0.277
Schistosoma mansoni peroxidasin 0.0511 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0215 0.277 0.277
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0215 0.277 0.277
Loa Loa (eye worm) hypothetical protein 0.0215 0.277 0.277
Loa Loa (eye worm) hypothetical protein 0.0511 1 1
Brugia malayi Peroxidasin 0.0511 1 1
Echinococcus multilocularis muscleblind protein 1 0.0154 0.1293 0.1293
Brugia malayi hypothetical protein 0.0113 0.0297 0.0297
Brugia malayi Animal haem peroxidase family protein 0.0511 1 1
Loa Loa (eye worm) hypothetical protein 0.0511 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0215 0.277 0.277
Loa Loa (eye worm) hypothetical protein 0.0511 1 1
Loa Loa (eye worm) hypothetical protein 0.0511 1 1
Brugia malayi nuclear receptor RXR 0.0113 0.0297 0.0297
Brugia malayi Steroid receptor seven-up type 2 0.0215 0.277 0.277
Echinococcus granulosus ecdysone induced protein 78C 0.0215 0.277 0.277
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0215 0.277 0.277
Loa Loa (eye worm) hypothetical protein 0.0215 0.277 0.277
Onchocerca volvulus Peroxidasin homolog 0.0511 1 1
Schistosoma mansoni thyroid hormone receptor 0.0215 0.277 0.277
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0215 0.277 0.277
Loa Loa (eye worm) hypothetical protein 0.0113 0.0297 0.0297
Brugia malayi Muscleblind-like protein 0.0154 0.1293 0.1293
Loa Loa (eye worm) hypothetical protein 0.0215 0.277 0.277
Schistosoma mansoni peroxidasin 0.0511 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0215 0.277 0.277
Loa Loa (eye worm) hypothetical protein 0.0113 0.0297 0.0297
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0215 0.277 0.277
Loa Loa (eye worm) hypothetical protein 0.0511 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0215 0.277 0.277
Loa Loa (eye worm) hypothetical protein 0.0511 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0215 0.277 0.277
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0113 0.0297 0.0297
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0215 0.277 0.277
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0215 0.277 0.277
Loa Loa (eye worm) hypothetical protein 0.0113 0.0297 0.0297
Echinococcus multilocularis peroxidasin 0.0511 1 1
Onchocerca volvulus 0.0511 1 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0511 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0113 0.0297 0.0297
Loa Loa (eye worm) hypothetical protein 0.0511 1 1
Onchocerca volvulus 0.0511 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0215 0.277 0.277
Brugia malayi hypothetical protein 0.0113 0.0297 0.0297
Loa Loa (eye worm) hypothetical protein 0.0154 0.1293 0.1293
Loa Loa (eye worm) animal heme peroxidase 0.0511 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0215 0.277 0.277
Brugia malayi nuclear hormone receptor 0.0215 0.277 0.277
Schistosoma mansoni steroid hormone receptor ad4bp 0.0215 0.277 0.277
Loa Loa (eye worm) hypothetical protein 0.0215 0.277 0.277
Brugia malayi ecdysteroid receptor 0.0215 0.277 0.277
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0215 0.277 0.277
Echinococcus granulosus FTZ F1 alpha 0.0215 0.277 0.277
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0215 0.277 0.277
Onchocerca volvulus Dual oxidase homolog 0.0511 1 1
Onchocerca volvulus Peroxidasin homolog 0.0511 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0215 0.277 0.277
Loa Loa (eye worm) animal heme peroxidase 0.0511 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0215 0.277 0.277
Loa Loa (eye worm) hypothetical protein 0.0511 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0215 0.277 0.277
Brugia malayi Animal haem peroxidase family protein 0.0511 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0511 1 1
Onchocerca volvulus Peroxidase homolog 0.0511 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0113 0.0297 0.0297
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0215 0.277 0.277
Loa Loa (eye worm) hypothetical protein 0.0215 0.277 0.277
Loa Loa (eye worm) hypothetical protein 0.0511 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0215 0.277 0.277
Loa Loa (eye worm) hypothetical protein 0.0215 0.277 0.277
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0215 0.277 0.277
Echinococcus granulosus peroxidasin 0.0511 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 0.1293 0.1293
Brugia malayi Animal haem peroxidase family protein 0.0511 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0215 0.277 0.277
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0215 0.277 0.277
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0215 0.277 0.277
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0215 0.277 0.277
Loa Loa (eye worm) hypothetical protein 0.0511 1 1
Brugia malayi Blistered cuticle protein 3 0.0511 1 1
Loa Loa (eye worm) hypothetical protein 0.0215 0.277 0.277
Loa Loa (eye worm) hypothetical protein 0.0113 0.0297 0.0297
Schistosoma mansoni nuclear hormone receptor 0.0215 0.277 0.277
Echinococcus multilocularis muscleblind protein 0.0154 0.1293 0.1293
Loa Loa (eye worm) steroid hormone receptor 0.0215 0.277 0.277
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0215 0.277 0.277
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0215 0.277 0.277
Loa Loa (eye worm) hypothetical protein 0.0511 1 1
Loa Loa (eye worm) hypothetical protein 0.0511 1 1
Brugia malayi Animal haem peroxidase family protein 0.0511 1 1
Loa Loa (eye worm) hypothetical protein 0.0511 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0215 0.277 0.277
Loa Loa (eye worm) hypothetical protein 0.0511 1 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.0297 0.0297
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0215 0.277 0.277
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0215 0.277 0.277
Brugia malayi steroid hormone receptor 0.0215 0.277 0.277
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0215 0.277 0.277
Loa Loa (eye worm) animal heme peroxidase 0.0511 1 1
Onchocerca volvulus 0.0511 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0215 0.277 0.277
Brugia malayi nuclear receptor NHR-88 0.0215 0.277 0.277
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0215 0.277 0.277
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0215 0.277 0.277
Echinococcus multilocularis FTZ F1 alpha 0.0215 0.277 0.277

Activities

Activity type Activity value Assay description Source Reference
HD50 (ADMET) = 1.6 uM Cytotoxicity against human erythrocytes assessed as hemolytic activity after 60 mins ChEMBL. 17306549

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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