Detailed information for compound 400684

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1273.48 | Formula: C64H88N16O12
  • H donors: 14 H acceptors: 12 LogP: 1.66 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCCC[C@@H](C(=O)N[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)Cc1ccccc1)Cc1ccccc1)CCCN=C(N)N)c1c[nH]c2c1cccc2)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N)C(C)C)NC(=O)C
  • InChi: 1S/C64H88N16O12/c1-5-6-24-45(72-38(4)81)57(86)77-49-34-51(82)68-29-16-15-26-44(56(85)71-36-52(83)80-31-18-28-50(80)62(91)78-53(37(2)3)55(65)84)74-63(92)54(42-35-70-43-25-14-13-23-41(42)43)79-58(87)46(27-17-30-69-64(66)67)73-59(88)47(32-39-19-9-7-10-20-39)75-60(89)48(76-61(49)90)33-40-21-11-8-12-22-40/h7-14,19-23,25,35,37,44-50,53-54,70H,5-6,15-18,24,26-34,36H2,1-4H3,(H2,65,84)(H,68,82)(H,71,85)(H,72,81)(H,73,88)(H,74,92)(H,75,89)(H,76,90)(H,77,86)(H,78,91)(H,79,87)(H4,66,67,69)/t44-,45-,46+,47-,48+,49+,50-,53-,54-/m0/s1
  • InChiKey: VGSDPYVJAYCPIX-JDJPEPELSA-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
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0049 0.1542 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0121 0.5614 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0057 0.1992 0.2586
Trichomonas vaginalis heat shock protein, putative 0.0049 0.1542 0.8533
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0121 0.5614 0.8485
Trypanosoma cruzi heat shock protein 90, putative 0.0045 0.1296 0.7515
Trypanosoma brucei heat shock protein 90, putative 0.0053 0.1724 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0121 0.5614 0.8485
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0121 0.5614 1
Leishmania major heat shock protein 83-1 0.0053 0.1724 1
Schistosoma mansoni thyroid hormone receptor 0.0121 0.5614 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0121 0.5614 0.8485
Trichomonas vaginalis heat shock protein, putative 0.0053 0.1724 1
Trichomonas vaginalis heat shock protein, putative 0.0049 0.1542 0.8533
Brugia malayi nuclear receptor NHR-88 0.0121 0.5614 0.8485
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0121 0.5614 0.8485
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0121 0.5614 1
Toxoplasma gondii heat shock protein 90, putative 0.0053 0.1724 0.1074
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0057 0.1992 0.2194
Leishmania major heat shock protein 83-1 0.0053 0.1724 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0121 0.5614 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0057 0.1992 0.2586
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0057 0.1992 0.2586
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0064 0.238 0.2868
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0121 0.5614 0.8485
Trypanosoma brucei Heat shock protein 83, putative 0.0053 0.1724 1
Leishmania major heat shock protein 83-1 0.0053 0.1724 1
Treponema pallidum heat shock protein 90 0.0049 0.1542 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0064 0.238 0.338
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0121 0.5614 1
Mycobacterium ulcerans heat shock protein 90 0.0049 0.1542 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0121 0.5614 0.8485
Trichomonas vaginalis endoplasmin, putative 0.0038 0.0911 0.345
Plasmodium vivax heat shock protein, putative 0.0199 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0121 0.5614 1
Brugia malayi Nuclear hormone receptor-like 1 0.0121 0.5614 0.8485
Loa Loa (eye worm) hypothetical protein 0.0121 0.5614 0.8485
Loa Loa (eye worm) hypothetical protein 0.0064 0.238 0.2868
Brugia malayi Nuclear hormone receptor-like 1 0.0064 0.238 0.2868
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0121 0.5614 1
Plasmodium vivax heat shock protein 86, putative 0.0053 0.1724 0.1074
Giardia lamblia Grp94/Hsp90 0.0049 0.1542 0.5748
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0057 0.1992 0.2586
Loa Loa (eye worm) nuclear receptor NHR-67 0.0057 0.1992 0.2194
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0121 0.5614 1
Brugia malayi Endoplasmin precursor 0.0053 0.1724 0.1729
Echinococcus granulosus endoplasmin 0.0049 0.1542 0.1665
Brugia malayi ecdysone receptor 0.0057 0.1992 0.2194
Entamoeba histolytica heat shock protein 90, putative 0.0053 0.1724 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0121 0.5614 0.8485
Schistosoma mansoni nuclear hormone receptor 0.0057 0.1992 0.2586
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0121 0.5614 0.8485
Leishmania major heat shock protein 83-1 0.0053 0.1724 1
Brugia malayi Nuclear hormone receptor-like 1 0.0064 0.238 0.2868
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0121 0.5614 0.8485
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0057 0.1992 0.2586
Leishmania major heat shock protein 83-1 0.0053 0.1724 1
Brugia malayi conserved hypotetical protein 0.0057 0.1992 0.2194
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0045 0.1296 0.1161
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0064 0.238 0.338
Schistosoma mansoni nuclear receptor 0.0057 0.1992 0.2586
Brugia malayi hypothetical protein 0.0057 0.1992 0.2194
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0057 0.1992 0.2586
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0049 0.1542 0.817
Loa Loa (eye worm) hypothetical protein 0.0057 0.1992 0.2194
Leishmania major heat shock protein 83-1 0.0053 0.1724 1
Schistosoma mansoni heat shock protein 0.0053 0.1724 0.2038
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0121 0.5614 0.8485
Loa Loa (eye worm) hypothetical protein 0.0121 0.5614 0.8485
Leishmania major heat shock protein 83-1 0.0053 0.1724 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.238 0.2868
Echinococcus granulosus nuclear receptor nhr 48 0.0057 0.1992 0.2586
Schistosoma mansoni endoplasmin 0.0053 0.1724 0.2038
Trichomonas vaginalis heat shock protein, putative 0.0038 0.0911 0.345
Loa Loa (eye worm) hypothetical protein 0.0121 0.5614 0.8485
Loa Loa (eye worm) hypothetical protein 0.0057 0.1992 0.2194
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0064 0.238 0.338
Brugia malayi nuclear receptor NHR-88 0.0057 0.1992 0.2194
Echinococcus multilocularis thyroid hormone receptor alpha 0.0121 0.5614 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.1992 0.2194
Brugia malayi nuclear receptor RXR 0.0064 0.238 0.2868
Brugia malayi MH2 domain containing protein 0.0137 0.6487 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0121 0.5614 1
Trypanosoma cruzi heat shock protein 85, putative 0.0045 0.1296 0.7515
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0121 0.5614 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0121 0.5614 0.8485
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0121 0.5614 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.1992 0.2194
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0121 0.5614 0.8485
Onchocerca volvulus 0.0121 0.5614 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0121 0.5614 0.8485
Brugia malayi hypothetical protein 0.0064 0.238 0.2868
Loa Loa (eye worm) hypothetical protein 0.0057 0.1992 0.2194
Loa Loa (eye worm) heat shock protein 90 0.0053 0.1724 0.1729
Brugia malayi nuclear receptor NHR-67 0.0057 0.1992 0.2194
Trypanosoma cruzi heat shock protein 85, putative 0.0053 0.1724 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0121 0.5614 0.8485
Echinococcus multilocularis endoplasmin 0.0049 0.1542 0.1665
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0121 0.5614 1
Toxoplasma gondii heat shock protein HSP90 0.0053 0.1724 0.1074
Loa Loa (eye worm) hypothetical protein 0.0057 0.1992 0.2194
Leishmania major heat shock protein 83-1 0.0053 0.1724 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0121 0.5614 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0057 0.1992 0.2194
Loa Loa (eye worm) DR-78 0.0057 0.1992 0.2194
Loa Loa (eye worm) hypothetical protein 0.0057 0.1992 0.2194
Echinococcus granulosus Nuclear hormone receptor HR96 0.0057 0.1992 0.2586
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0057 0.1992 0.2194
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0121 0.5614 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.238 0.2868
Onchocerca volvulus Bile acid receptor homolog 0.0121 0.5614 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.238 0.2868
Loa Loa (eye worm) hypothetical protein 0.0057 0.1992 0.2194
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0121 0.5614 0.8485
Trichomonas vaginalis heat shock protein, putative 0.0045 0.1296 0.655
Loa Loa (eye worm) hypothetical protein 0.0064 0.238 0.2868
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0049 0.1542 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.1992 0.2194
Plasmodium falciparum endoplasmin, putative 0.0038 0.0911 0.045
Echinococcus multilocularis FTZ F1 alpha 0.0121 0.5614 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0121 0.5614 1
Trypanosoma brucei heat shock protein, putative 0.0053 0.1724 1
Plasmodium falciparum heat shock protein 90 0.0053 0.1724 0.1305
Onchocerca volvulus 0.0057 0.1992 0.2586
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0121 0.5614 1
Loa Loa (eye worm) transcription factor SMAD2 0.0137 0.6487 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0121 0.5614 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0121 0.5614 0.8485
Loa Loa (eye worm) MH2 domain-containing protein 0.0137 0.6487 1
Brugia malayi nuclear hormone receptor 0.0057 0.1992 0.2194
Echinococcus multilocularis heat shock protein 90 0.0053 0.1724 0.2038
Brugia malayi nuclear hormone receptor 0.0121 0.5614 0.8485
Leishmania major heat shock protein 83-1 0.0053 0.1724 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0121 0.5614 0.8485
Leishmania major heat shock protein 83-1 0.0053 0.1724 1
Brugia malayi heat shock protein 90 0.0053 0.1724 0.1729
Loa Loa (eye worm) steroid hormone receptor 0.0121 0.5614 0.8485
Loa Loa (eye worm) hypothetical protein 0.0057 0.1992 0.2194
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0057 0.1992 0.2586
Plasmodium vivax endoplasmin, putative 0.0053 0.1724 0.1074
Trypanosoma brucei heat shock protein, putative 0.0053 0.1724 1
Echinococcus granulosus FTZ F1 alpha 0.0121 0.5614 1
Trypanosoma cruzi Heat shock protein 83, putative 0.0053 0.1724 1
Leishmania major heat shock protein 83-1 0.0053 0.1724 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0121 0.5614 1
Trypanosoma brucei heat shock protein, putative 0.0053 0.1724 1
Trypanosoma cruzi heat shock protein 90, putative 0.0053 0.1724 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.5614 0.8485
Echinococcus granulosus heat shock protein 90 0.0045 0.1296 0.1161
Loa Loa (eye worm) hypothetical protein 0.0121 0.5614 0.8485
Leishmania major heat shock protein 83-1 0.0053 0.1724 1
Schistosoma mansoni nuclear hormone receptor 0.0057 0.1992 0.2586
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0121 0.5614 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0064 0.238 0.338
Brugia malayi ecdysteroid receptor 0.0121 0.5614 0.8485
Echinococcus granulosus heat shock protein 90 0.0053 0.1724 0.2038
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0121 0.5614 1
Leishmania major heat shock protein 83-1 0.0053 0.1724 1
Schistosoma mansoni coup transcription factor 0.0121 0.5614 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0121 0.5614 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0121 0.5614 1
Trypanosoma brucei heat shock protein, putative 0.0053 0.1724 1
Trypanosoma brucei heat shock protein 90, putative 0.0053 0.1724 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0057 0.1992 0.2586
Leishmania major heat shock protein 83-1 0.0053 0.1724 1
Brugia malayi Steroid receptor seven-up type 2 0.0121 0.5614 0.8485
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0121 0.5614 0.8485
Leishmania major heat shock protein 83-1 0.0053 0.1724 1
Echinococcus granulosus ecdysone induced protein 78C 0.0121 0.5614 1
Trypanosoma brucei heat shock protein, putative 0.0053 0.1724 1
Trypanosoma brucei heat shock protein, putative 0.0053 0.1724 1
Loa Loa (eye worm) endoplasmin 0.0053 0.1724 0.1729
Schistosoma mansoni heat shock protein 0.0053 0.1724 0.2038
Leishmania major heat shock protein 83-1 0.0053 0.1724 1
Brugia malayi hypothetical protein 0.0057 0.1992 0.2194
Brugia malayi nuclear receptor RXR 0.0057 0.1992 0.2194
Loa Loa (eye worm) nuclear hormone receptor 0.0057 0.1992 0.2194
Echinococcus multilocularis heat shock protein 90 0.0045 0.1296 0.1161
Echinococcus granulosus heat shock protein 0.0053 0.1724 0.2038
Brugia malayi steroid hormone receptor 0.0121 0.5614 0.8485
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0121 0.5614 1
Trypanosoma cruzi heat shock protein 85, putative 0.0053 0.1724 1
Onchocerca volvulus 0.0057 0.1992 0.2586
Schistosoma mansoni RAR-like nuclear receptor 0.0121 0.5614 1
Trypanosoma brucei heat shock protein, putative 0.0053 0.1724 1
Brugia malayi tailless protein 0.0057 0.1992 0.2194
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0057 0.1992 0.2586
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0121 0.5614 1
Schistosoma mansoni thyroid hormone receptor 0.0121 0.5614 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0057 0.1992 0.2586
Toxoplasma gondii Hsp90 domain-containing protein 0.0199 1 1
Brugia malayi orphan nuclear receptor NR2E1 0.0057 0.1992 0.2194
Giardia lamblia Heat shock protein HSP 90-alpha 0.0053 0.1724 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0057 0.1992 0.2586
Brugia malayi Nuclear hormone receptor E75 0.0057 0.1992 0.2194
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0057 0.1992 0.2586
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0057 0.1992 0.2586
Entamoeba histolytica heat shock protein 90, putative 0.0053 0.1724 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.5614 0.8485
Loa Loa (eye worm) hypothetical protein 0.0057 0.1992 0.2194
Schistosoma mansoni endoplasmin 0.0053 0.1724 0.2038
Loa Loa (eye worm) hypothetical protein 0.0121 0.5614 0.8485
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0057 0.1992 0.2586
Leishmania major heat shock protein 83-1 0.0053 0.1724 1
Schistosoma mansoni nuclear hormone receptor 0.0121 0.5614 1
Trypanosoma cruzi heat shock protein 85, putative 0.0053 0.1724 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.1992 0.2194
Brugia malayi hypothetical protein 0.0064 0.238 0.2868
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0121 0.5614 0.8485
Trypanosoma cruzi heat shock protein, putative 0.0035 0.0729 0.4226
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0121 0.5614 0.8485
Loa Loa (eye worm) hypothetical protein 0.0121 0.5614 0.8485
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0121 0.5614 0.8485
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0049 0.1542 0.5
Schistosoma mansoni zinc finger protein 0.0057 0.1992 0.2586
Schistosoma mansoni nuclear receptor 0.0057 0.1992 0.2586
Brugia malayi nuclear hormone receptor family member odr-7 0.0057 0.1992 0.2194
Schistosoma mansoni nuclear receptor nhr-48 0.0057 0.1992 0.2586
Brugia malayi Nuclear hormone receptor E75 0.0057 0.1992 0.2194
Echinococcus multilocularis heat shock protein 0.0053 0.1724 0.2038
Trypanosoma brucei heat shock protein, putative 0.0053 0.1724 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.1992 0.2194

Activities

Activity type Activity value Assay description Source Reference
Relative potency (functional) = 1 Melanotropic potency against Rana pipiens using frog skin bioassay; effect continued after the removal of the compound ChEMBL. 2555512
Relative potency (functional) = 100 Melanotropic potency against Anolis carolinensis using lizard skin bioassay; effect continued after the removal of the compound ChEMBL. 2555512
Relative potency (functional) = 1 Melanotropic potency against Rana pipiens using frog skin bioassay; effect continued after the removal of the compound ChEMBL. 2555512
Relative potency (functional) = 100 Melanotropic potency against Anolis carolinensis using lizard skin bioassay; effect continued after the removal of the compound ChEMBL. 2555512

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

1 literature reference was collected for this gene.

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