Detailed information for compound 1847343

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2578.96 | Formula: C112H168N28O34S4
  • H donors: 33 H acceptors: 34 LogP: -8.73 Rotable bonds: 105
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CS)C)Cc1c[nH]c2c1cccc2)CCC(=O)O)CS)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@H](O)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)N)CC(C)C)Cc1ccccc1)CS)CCC(=O)O)CC(C)C)Cc1ccccc1)CS)CCC(=O)N
  • InChi: 1S/C112H168N28O34S4/c1-12-56(8)90(140-108(169)80(52-178)137-103(164)74(42-61-25-17-14-18-26-61)132-101(162)72(40-54(4)5)130-97(158)68(32-36-86(147)148)125-106(167)79(51-177)136-102(163)73(41-60-23-15-13-16-24-60)131-100(161)71(39-53(2)3)129-94(155)64(114)44-83(117)144)111(172)127-67(30-34-81(115)142)95(156)119-48-85(146)138-91(59(11)141)109(170)120-47-84(145)123-76(45-88(151)152)104(165)139-89(55(6)7)110(171)126-66(29-21-22-38-113)96(157)121-57(9)92(153)134-77(49-175)105(166)124-69(33-37-87(149)150)98(159)133-75(43-62-46-118-65-28-20-19-27-63(62)65)99(160)122-58(10)93(154)135-78(50-176)107(168)128-70(112(173)174)31-35-82(116)143/h13-20,23-28,46,53-59,64,66-80,89-91,118,141,175-178H,12,21-22,29-45,47-52,113-114H2,1-11H3,(H2,115,142)(H2,116,143)(H2,117,144)(H,119,156)(H,120,170)(H,121,157)(H,122,160)(H,123,145)(H,124,166)(H,125,167)(H,126,171)(H,127,172)(H,128,168)(H,129,155)(H,130,158)(H,131,161)(H,132,162)(H,133,159)(H,134,153)(H,135,154)(H,136,163)(H,137,164)(H,138,146)(H,139,165)(H,140,169)(H,147,148)(H,149,150)(H,151,152)(H,173,174)/t56-,57-,58-,59+,64-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,89-,90-,91-/m0/s1
  • InChiKey: WYYQBEDNCPORMK-XODFEPHISA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens androgen receptor Starlite/ChEMBL No references

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
Schistosoma mansoni thyroid hormone receptor 0.0009 0 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0009 0 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0009 0 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0009 0 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0009 0 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0009 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0009 0 0.5
Leishmania major glutathione-S-transferase/glutaredoxin, putative 0.2331 1 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0009 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0009 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0009 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0009 0 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0009 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0009 0 0.5
Trypanosoma cruzi glutathione-S-transferase/glutaredoxin, putative 0.2331 1 0.5
Toxoplasma gondii prostaglandin-E synthase 0.2331 1 0.5
Loa Loa (eye worm) hypothetical protein 0.2331 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0009 0 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0009 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0009 0 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0009 0 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0009 0 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0009 0 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0009 0 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0009 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0009 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0009 0 0.5
Schistosoma mansoni coup transcription factor 0.0009 0 0.5
Trypanosoma cruzi glutathione-S-transferase/glutaredoxin, putative 0.2331 1 0.5
Echinococcus granulosus FTZ F1 alpha 0.0009 0 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0009 0 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0009 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.0009 0 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0009 0 0.5
Onchocerca volvulus 0.2331 1 1
Trypanosoma brucei Prostaglandin E synthase 0.2331 1 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0009 0 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0009 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 10 uM Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay ChEMBL. No reference

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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