Detailed information for compound 407283

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2222.64 | Formula: C102H168N34O22
  • H donors: 26 H acceptors: 23 LogP: -6.11 Rotable bonds: 81
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(C)C)C=O)CCCN=C(N)N)[C@H](CC)C)CCCN=C(N)N)Cc1nc[nH]c1)CO)[C@H](O)C)CCCN=C(N)N)C(C)C)Cc1ccc(cc1)O)CCCN=C(N)N)NC(=O)CCCN
  • InChi: 1S/C102H168N34O22/c1-8-58(6)80(91(151)120-63(23-12-40-114-99(105)106)82(142)126-70(53-137)56(2)3)129-89(149)76-31-19-46-133(76)95(155)66(25-14-42-116-101(109)110)122-86(146)73-28-18-48-135(73)97(157)69(51-61-52-113-55-118-61)125-84(144)71(54-138)127-92(152)81(59(7)139)130-90(150)77-32-20-47-134(77)96(156)67(26-15-43-117-102(111)112)123-87(147)75-30-21-49-136(75)98(158)79(57(4)5)128-83(143)68(50-60-34-36-62(140)37-35-60)124-88(148)74-29-17-45-132(74)94(154)65(24-13-41-115-100(107)108)121-85(145)72-27-16-44-131(72)93(153)64(22-9-10-38-103)119-78(141)33-11-39-104/h34-37,52-53,55-59,63-77,79-81,138-140H,8-33,38-51,54,103-104H2,1-7H3,(H,113,118)(H,119,141)(H,120,151)(H,121,145)(H,122,146)(H,123,147)(H,124,148)(H,125,144)(H,126,142)(H,127,152)(H,128,143)(H,129,149)(H,130,150)(H4,105,106,114)(H4,107,108,115)(H4,109,110,116)(H4,111,112,117)/t58-,59+,63-,64-,65-,66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76-,77-,79-,80-,81-/m0/s1
  • InChiKey: LJTJJFFMCOJLSU-KVJQSOGOSA-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-14 0.0008 0.0555 0.0555
Entamoeba histolytica 3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein 0.0044 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0008 0.0555 0.0555
Loa Loa (eye worm) hypothetical protein 0.0008 0.0555 0.0555
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0008 0.0555 0.0555
Echinococcus multilocularis methionyl aminopeptidase 2 0.0043 0.965 0.965
Schistosoma mansoni nuclear hormone receptor 0.0008 0.0555 0.0555
Onchocerca volvulus 0.0044 1 1
Brugia malayi ecdysteroid receptor 0.0008 0.0555 0.0555
Loa Loa (eye worm) hypothetical protein 0.0008 0.0555 0.0555
Entamoeba histolytica trans-2,3-enoyl-CoA reductase, putative 0.0044 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0008 0.0555 0.0555
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0008 0.0555 0.0555
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0008 0.0555 0.0555
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0008 0.0555 0.0555
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0008 0.0555 0.0555
Entamoeba histolytica hypothetical protein 0.0044 1 1
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0044 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0008 0.0555 0.0555
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 1 1
Schistosoma mansoni coup transcription factor 0.0008 0.0555 0.0555
Loa Loa (eye worm) hypothetical protein 0.0008 0.0555 0.0555
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0008 0.0555 0.0555
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0044 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0008 0.0555 0.0555
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0008 0.0555 0.0555
Brugia malayi steroid hormone receptor 0.0008 0.0555 0.0555
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0044 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0008 0.0555 0.0555
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0008 0.0555 0.0555
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0008 0.0555 0.0555
Echinococcus multilocularis synaptic glycoprotein sc2 0.0044 1 1
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0043 0.965 0.965
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0008 0.0555 0.0555
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0008 0.0555 0.0555
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.0044 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0008 0.0555 0.0555
Echinococcus granulosus FTZ F1 alpha 0.0008 0.0555 0.0555
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0044 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0008 0.0555 0.0555
Plasmodium vivax polyprenol reductase, putative 0.0044 1 1
Loa Loa (eye worm) hypothetical protein 0.0008 0.0555 0.0555
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 1 1
Giardia lamblia Synaptic glycoprotein SC2 0.0044 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0008 0.0555 0.0555
Echinococcus granulosus synaptic glycoprotein sc2 0.0044 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0044 1 1
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0044 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0008 0.0555 0.0555
Echinococcus multilocularis ecdysone induced protein 78C 0.0008 0.0555 0.0555
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0044 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0008 0.0555 0.0555
Loa Loa (eye worm) initiation factor 2-associated protein 0.0043 0.965 0.965
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0008 0.0555 0.0555
Echinococcus multilocularis FTZ F1 alpha 0.0008 0.0555 0.0555
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0008 0.0555 0.0555
Echinococcus granulosus ecdysone induced protein 78C 0.0008 0.0555 0.0555
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0008 0.0555 0.0555
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.0044 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0008 0.0555 0.0555
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0043 0.965 0.965
Onchocerca volvulus Protein ultraspiracle homolog 0.0008 0.0555 0.0555
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0044 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0008 0.0555 0.0555
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 1 1
Loa Loa (eye worm) hypothetical protein 0.0008 0.0555 0.0555
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0008 0.0555 0.0555
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0008 0.0555 0.0555
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0044 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0008 0.0555 0.0555
Brugia malayi initiation factor 2-associated protein. 0.0043 0.965 0.965
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0008 0.0555 0.0555
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0044 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0008 0.0555 0.0555
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0008 0.0555 0.0555
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0044 1 1
Loa Loa (eye worm) hypothetical protein 0.0008 0.0555 0.0555
Onchocerca volvulus 0.0008 0.0555 0.0555
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0008 0.0555 0.0555
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0008 0.0555 0.0555
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0044 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0008 0.0555 0.0555
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0008 0.0555 0.0555
Schistosoma mansoni thyroid hormone receptor 0.0008 0.0555 0.0555
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0008 0.0555 0.0555
Brugia malayi nuclear hormone receptor 0.0008 0.0555 0.0555
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0008 0.0555 0.0555
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0008 0.0555 0.0555
Schistosoma mansoni RAR-like nuclear receptor 0.0008 0.0555 0.0555
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0044 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0008 0.0555 0.0555
Loa Loa (eye worm) hypothetical protein 0.0008 0.0555 0.0555
Schistosoma mansoni thyroid hormone receptor 0.0008 0.0555 0.0555
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0008 0.0555 0.0555
Brugia malayi nuclear receptor NHR-88 0.0008 0.0555 0.0555
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0008 0.0555 0.0555
Plasmodium falciparum polyprenol reductase, putative 0.0044 1 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0044 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0008 0.0555 0.0555
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0008 0.0555 0.0555
Mycobacterium ulcerans hypothetical protein 0.0044 1 0.5
Echinococcus granulosus methionyl aminopeptidase 2 0.0043 0.965 0.965
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0008 0.0555 0.0555
Loa Loa (eye worm) hypothetical protein 0.0008 0.0555 0.0555
Schistosoma mansoni steroid hormone receptor ad4bp 0.0008 0.0555 0.0555
Schistosoma mansoni retinoic acid receptor RXR 0.0008 0.0555 0.0555

Activities

Activity type Activity value Assay description Source Reference
Intact (functional) = 76 % Percent of intact peptide after 8 h of digestion in 25% human serum ChEMBL. 15911277
Intact (functional) = 76 % Percent of intact peptide after 8 h of digestion in 25% human serum ChEMBL. 15911277
MIC (functional) = 6.3 uM Minimum inhibitory concentration against Escherichia coli ATCC 11775 strain ChEMBL. 15911277
MIC (functional) = 6.3 uM Minimum inhibitory concentration against Escherichia coli ATCC 11775 strain ChEMBL. 15911277

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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