Detailed information for compound 377332

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1988.89 | Formula: C89H121NO49
  • H donors: 25 H acceptors: 30 LogP: -11.71 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@](C2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C.OCC1O[C@H]2OC3C(CO)O[C@H]([C@H]([C@H]3O)O)OC3C(CO)O[C@H]([C@H]([C@H]3O)O)OC3C(CO)O[C@H]([C@H]([C@H]3O)O)OC3C(O[C@@H](OC4C(O[C@@H](OC5C(O[C@@H](OC1[C@H]([C@@H]2O)O)[C@@H](O)[C@H]5O)CO)[C@@H](O)[C@H]4O)CO)[C@@H](O)[C@H]3O)CO
  • InChi: 1S/C47H51NO14.C42H70O35/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5;43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54);8-63H,1-7H2/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+;8?,9?,10?,11?,12?,13?,14?,15-,16-,17-,18-,19-,20-,21+,22+,23+,24+,25+,26+,27+,28+,29?,30?,31?,32?,33?,34?,35?,36+,37+,38+,39+,40+,41+,42+/m01/s1
  • InChiKey: HNJLEJSZLLJUAQ-SFFFRYSBSA-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 ecdysteroid receptor 0.0011 0.1387 0.1387
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.1387 0.1387
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.1387 0.1387
Loa Loa (eye worm) hypothetical protein 0.0011 0.1387 0.1387
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.1387 0.1387
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.1387 0.1387
Onchocerca volvulus 0.0044 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 1 1
Echinococcus granulosus peroxidasin 0.0044 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.1387 0.1387
Brugia malayi Blistered cuticle protein 3 0.0044 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0044 1 1
Brugia malayi Animal haem peroxidase family protein 0.0044 1 1
Brugia malayi Animal haem peroxidase family protein 0.0044 1 1
Brugia malayi nuclear receptor NHR-88 0.0011 0.1387 0.1387
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.1387 0.1387
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.1387 0.1387
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.1387 0.1387
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.1387 0.1387
Brugia malayi Animal haem peroxidase family protein 0.0044 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.1387 0.1387
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.1387 0.1387
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.1387 0.1387
Schistosoma mansoni peroxidasin 0.0044 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.1387 0.1387
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.1387 0.1387
Loa Loa (eye worm) hypothetical protein 0.0011 0.1387 0.1387
Onchocerca volvulus 0.0044 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.1387 0.1387
Loa Loa (eye worm) hypothetical protein 0.0044 1 1
Schistosoma mansoni peroxidasin 0.0044 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.1387 0.1387
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.1387 0.1387
Loa Loa (eye worm) hypothetical protein 0.0011 0.1387 0.1387
Loa Loa (eye worm) hypothetical protein 0.0044 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.1387 0.1387
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.1387 0.1387
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.1387 0.1387
Echinococcus granulosus FTZ F1 alpha 0.0011 0.1387 0.1387
Loa Loa (eye worm) hypothetical protein 0.0011 0.1387 0.1387
Loa Loa (eye worm) hypothetical protein 0.0044 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0044 1 1
Onchocerca volvulus Peroxidasin homolog 0.0044 1 1
Onchocerca volvulus Peroxidasin homolog 0.0044 1 1
Brugia malayi Peroxidasin 0.0044 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.1387 0.1387
Loa Loa (eye worm) animal heme peroxidase 0.0044 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.1387 0.1387
Loa Loa (eye worm) blistered cuticle protein 3 0.0044 1 1
Onchocerca volvulus Dual oxidase homolog 0.0044 1 1
Brugia malayi nuclear hormone receptor 0.0011 0.1387 0.1387
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.1387 0.1387
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.1387 0.1387
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.1387 0.1387
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.1387 0.1387
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.1387 0.1387
Schistosoma mansoni thyroid hormone receptor 0.0011 0.1387 0.1387
Loa Loa (eye worm) hypothetical protein 0.0044 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.1387 0.1387
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.1387 0.1387
Onchocerca volvulus Peroxidase homolog 0.0044 1 1
Schistosoma mansoni thyroid hormone receptor 0.0011 0.1387 0.1387
Brugia malayi Animal haem peroxidase family protein 0.0044 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.1387 0.1387
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.1387 0.1387
Loa Loa (eye worm) animal heme peroxidase 0.0044 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.1387 0.1387
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.1387 0.1387
Loa Loa (eye worm) hypothetical protein 0.0044 1 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.1387 0.1387
Loa Loa (eye worm) animal heme peroxidase 0.0044 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.1387 0.1387
Loa Loa (eye worm) hypothetical protein 0.0044 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.1387 0.1387
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.1387 0.1387
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.1387 0.1387
Brugia malayi Animal haem peroxidase family protein 0.0044 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.1387 0.1387
Echinococcus multilocularis peroxidasin 0.0044 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.1387 0.1387
Loa Loa (eye worm) hypothetical protein 0.0044 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.1387 0.1387
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.1387 0.1387
Loa Loa (eye worm) hypothetical protein 0.0011 0.1387 0.1387
Schistosoma mansoni nuclear hormone receptor 0.0011 0.1387 0.1387
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.1387 0.1387
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.1387 0.1387
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.1387 0.1387
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.1387 0.1387
Schistosoma mansoni coup transcription factor 0.0011 0.1387 0.1387
Onchocerca volvulus Peroxidase homolog 0.0044 1 1
Brugia malayi steroid hormone receptor 0.0011 0.1387 0.1387
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.1387 0.1387
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.1387 0.1387
Loa Loa (eye worm) hypothetical protein 0.0011 0.1387 0.1387
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.1387 0.1387
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.1387 0.1387
Onchocerca volvulus 0.0044 1 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.1387 0.1387
Loa Loa (eye worm) hypothetical protein 0.0044 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.1387 0.1387

Activities

Activity type Activity value Assay description Source Reference
Survival (functional) = 12.2 % Tested for in vitro activity against DU 145 cells at PTX dilution factor 1:50, expressed as percentage of cellular survival as a function of drug dilution ChEMBL. 12039580
Survival (functional) = 12.2 % Tested for in vitro activity against DU 145 cells at PTX dilution factor 1:50, expressed as percentage of cellular survival as a function of drug dilution ChEMBL. 12039580
Survival (functional) = 22.3 % Tested for in vitro activity against DU 145 cells at PTX dilution factor 1:100, expressed as percentage of cellular survival as a function of drug dilution ChEMBL. 12039580
Survival (functional) = 22.3 % Tested for in vitro activity against DU 145 cells at PTX dilution factor 1:100, expressed as percentage of cellular survival as a function of drug dilution ChEMBL. 12039580
Survival (functional) = 23.1 % Tested for in vitro activity against DU 145 cells at PTX dilution factor 1:500, expressed as percentage of cellular survival as a function of drug dilution ChEMBL. 12039580
Survival (functional) = 23.1 % Tested for in vitro activity against DU 145 cells at PTX dilution factor 1:500, expressed as percentage of cellular survival as a function of drug dilution ChEMBL. 12039580
Survival (functional) = 24.2 % Tested for in vitro activity against DU 145 cells at PTX dilution factor 1:1000, expressed as percentage of cellular survival as a function of drug dilution ChEMBL. 12039580
Survival (functional) = 24.2 % Tested for in vitro activity against DU 145 cells at PTX dilution factor 1:1000, expressed as percentage of cellular survival as a function of drug dilution ChEMBL. 12039580

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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