Detailed information for compound 107299

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 702.711 | Formula: C28H46N8O13
  • H donors: 11 H acceptors: 13 LogP: -6.6 Rotable bonds: 29
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC(C[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N)CC(=O)O)CCC(=O)O)C)CC(=O)O)NC(=O)[C@H](N)C)C
  • InChi: 1S/C28H46N8O13/c1-12(2)9-17(35-24(45)13(3)29)28(49)36-18(11-22(42)43)27(48)32-14(4)25(46)31-8-7-19(37)33-15(5-6-20(38)39)26(47)34-16(23(30)44)10-21(40)41/h12-18H,5-11,29H2,1-4H3,(H2,30,44)(H,31,46)(H,32,48)(H,33,37)(H,34,47)(H,35,45)(H,36,49)(H,38,39)(H,40,41)(H,42,43)/t13-,14+,15-,16+,17+,18-/m1/s1
  • InChiKey: FZIIDEKUVJETBJ-BQULAQKPSA-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
Loa Loa (eye worm) hypothetical protein 0.0063 0.0234 0.0069
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0221 0.1426 0.5013
Brugia malayi photoreceptor-specific nuclear receptor 0.0221 0.1426 0.5189
Loa Loa (eye worm) hypothetical protein 0.0084 0.0389 0.071
Brugia malayi Nuclear hormone receptor-like 1 0.0161 0.0969 0.3359
Schistosoma mansoni nuclear hormone receptor 0.0221 0.1426 0.1426
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0221 0.1426 0.1469
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0221 0.1426 0.1469
Echinococcus granulosus Dipeptidyl peptidase 9 0.0264 0.1748 0.1615
Loa Loa (eye worm) hypothetical protein 0.0161 0.0969 0.3117
Brugia malayi Nuclear hormone receptor-like 1 0.0161 0.0969 0.3359
Brugia malayi ecdysteroid receptor 0.0381 0.2628 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0221 0.1426 0.1469
Brugia malayi ecdysone receptor 0.0061 0.0218 0.0353
Brugia malayi Ets-domain containing protein 0.0074 0.0314 0.074
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0161 0.0969 0.3117
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0221 0.1426 0.5189
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0061 0.0218 0.007
Brugia malayi nuclear receptor NHR-88 0.0221 0.1426 0.5189
Schistosoma mansoni gabp alpha 0.0074 0.0314 0.0314
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0221 0.1426 0.5189
Mycobacterium ulcerans aldehyde dehydrogenase 0.0053 0.0158 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0221 0.1426 0.1289
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0084 0.0389 0.0389
Schistosoma mansoni steroid hormone receptor ad4bp 0.0221 0.1426 0.1426
Brugia malayi hypothetical protein 0.0103 0.0537 0.1631
Brugia malayi hypothetical protein 0.0123 0.0686 0.2229
Brugia malayi Steroid receptor seven-up type 2 0.0221 0.1426 0.5189
Echinococcus multilocularis L aminoadipate semialdehyde 0.0084 0.0389 0.0268
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0161 0.0969 0.0969
Brugia malayi nuclear hormone receptor 0.0061 0.0218 0.0353
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0221 0.1426 0.5189
Brugia malayi nuclear hormone receptor family member odr-7 0.0061 0.0218 0.0353
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0061 0.0218 0.0218
Schistosoma mansoni coup transcription factor 0.0221 0.1426 0.1426
Schistosoma mansoni hypothetical protein 0.0147 0.0869 0.0869
Echinococcus multilocularis thyroid hormone receptor alpha 0.0221 0.1426 0.1469
Brugia malayi MH2 domain containing protein 0.0121 0.0674 0.2178
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0264 0.1748 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0053 0.0158 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0161 0.0969 0.0969
Schistosoma mansoni nuclear hormone receptor 0.0061 0.0218 0.0218
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0221 0.1426 0.1289
Brugia malayi Ets-domain containing protein 0.0074 0.0314 0.074
Onchocerca volvulus 0.0221 0.1426 0.5189
Schistosoma mansoni nuclear hormone receptor 0.0061 0.0218 0.0218
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0221 0.1426 0.5189
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0061 0.0218 0.0061
Schistosoma mansoni hypothetical protein 0.0049 0.0129 0.0129
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0221 0.1426 0.5189
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0221 0.1426 0.5189
Brugia malayi Pre-SET motif family protein 0.0212 0.1353 0.4895
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0264 0.1748 0.5
Loa Loa (eye worm) hypothetical protein 0.0221 0.1426 0.5013
Schistosoma mansoni RAR-like nuclear receptor 0.0221 0.1426 0.1426
Echinococcus granulosus geminin 0.0147 0.0869 0.0722
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0264 0.1748 1
Loa Loa (eye worm) hypothetical protein 0.0161 0.0971 0.3125
Loa Loa (eye worm) fli-1 protein 0.0224 0.1442 0.508
Brugia malayi nuclear receptor RXR 0.0161 0.0969 0.3359
Loa Loa (eye worm) hypothetical protein 0.013 0.0737 0.2156
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0221 0.1426 0.5189
Schistosoma mansoni nuclear receptor nhr-48 0.0061 0.0218 0.0218
Echinococcus granulosus thyroid hormone receptor alpha 0.0061 0.0218 0.0061
Echinococcus granulosus GA binding protein alpha chain 0.0074 0.0314 0.0159
Loa Loa (eye worm) hypothetical protein 0.0221 0.1426 0.5013
Loa Loa (eye worm) hypothetical protein 0.0161 0.0969 0.3117
Echinococcus multilocularis GA binding protein alpha chain 0.0074 0.0314 0.0182
Schistosoma mansoni aldehyde dehydrogenase 0.0053 0.0158 0.0158
Brugia malayi conserved hypotetical protein 0.0061 0.0218 0.0353
Onchocerca volvulus 0.0061 0.0218 0.0353
Loa Loa (eye worm) hypothetical protein 0.013 0.0737 0.2156
Echinococcus granulosus L aminoadipate semialdehyde 0.0084 0.0389 0.0235
Brugia malayi hypothetical protein 0.0161 0.0969 0.3359
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0221 0.1426 0.1426
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0221 0.1426 0.5189
Echinococcus multilocularis FTZ F1 alpha 0.0221 0.1426 0.1469
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0221 0.1426 0.1289
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0061 0.0218 0.0061
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0221 0.1426 0.5189
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0074 0.0314 0.0402
Echinococcus multilocularis geminin 0.0147 0.0869 0.0823
Brugia malayi nuclear hormone receptor family member nhr-6 0.0061 0.0218 0.0353
Schistosoma mansoni survival motor neuron protein 0.0049 0.0129 0.0129
Loa Loa (eye worm) hypothetical protein 0.0123 0.0686 0.1945
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0264 0.1748 0.1748
Loa Loa (eye worm) hypothetical protein 0.0161 0.0969 0.3117
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0061 0.0218 0.007
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0135 0.0777 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0061 0.0218 0.0061
Loa Loa (eye worm) hypothetical protein 0.0123 0.0686 0.1945
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0264 0.1748 1
Brugia malayi orphan nuclear receptor NR2E1 0.0061 0.0218 0.0353
Brugia malayi tailless protein 0.0061 0.0218 0.0353
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0161 0.0969 0.094
Schistosoma mansoni thyroid hormone receptor 0.0221 0.1426 0.1426
Schistosoma mansoni hypothetical protein 0.0147 0.0869 0.0869
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0221 0.1426 0.5189
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0061 0.0218 0.0218
Loa Loa (eye worm) prolyl oligopeptidase 0.0135 0.0777 0.2319
Echinococcus granulosus muscleblind protein 0.013 0.0737 0.0589
Brugia malayi nuclear receptor RXR 0.0061 0.0218 0.0353
Onchocerca volvulus Protein ultraspiracle homolog 0.0221 0.1426 0.5189
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0061 0.0218 0.0353
Echinococcus multilocularis nuclear receptor nhr 48 0.0061 0.0218 0.007
Schistosoma mansoni ets-related 0.0224 0.1442 0.1442
Mycobacterium ulcerans aldehyde dehydrogenase 0.0053 0.0158 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0212 0.1353 0.4708
Schistosoma mansoni aldehyde dehydrogenase 0.0053 0.0158 0.0158
Loa Loa (eye worm) hypothetical protein 0.0103 0.0537 0.1325
Echinococcus granulosus ecdysone induced protein 78C 0.0221 0.1426 0.1289
Brugia malayi prolyl oligopeptidase family protein 0.0264 0.1748 0.6475
Loa Loa (eye worm) hypothetical protein 0.0241 0.1569 0.5608
Brugia malayi hypothetical protein 0.0061 0.0218 0.0353
Brugia malayi nuclear receptor NHR-88 0.0061 0.0218 0.0353
Brugia malayi steroid hormone receptor 0.0221 0.1426 0.5189
Echinococcus granulosus survival motor neuron protein 1 0.0241 0.1569 0.1434
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0221 0.1426 0.1469
Brugia malayi Nuclear hormone receptor-like 1 0.0221 0.1426 0.5189
Onchocerca volvulus Huntingtin homolog 0.0123 0.0686 0.2229
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0061 0.0218 0.007
Loa Loa (eye worm) hypothetical protein 0.0221 0.1426 0.5013
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0221 0.1426 0.1426
Schistosoma mansoni zinc finger protein 0.0061 0.0218 0.0218
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0221 0.1426 0.1426
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0438 0.3057 0.3057
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0221 0.1426 0.1426
Schistosoma mansoni thyroid hormone receptor 0.0221 0.1426 0.1426
Brugia malayi Fli-1 protein 0.0224 0.1442 0.5254
Loa Loa (eye worm) hypothetical protein 0.0221 0.1426 0.5013
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0221 0.1426 0.1426
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0438 0.3057 0.3358
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0221 0.1426 0.1469
Brugia malayi nuclear hormone receptor 0.0221 0.1426 0.5189
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0061 0.0218 0.0353
Loa Loa (eye worm) hypothetical protein 0.0161 0.0969 0.3117
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0221 0.1426 0.5013
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0135 0.0777 0.0777
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.0674 0.1892
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0264 0.1748 0.5
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0161 0.0969 0.0824
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0264 0.1748 0.1842
Echinococcus granulosus nuclear receptor nhr 48 0.0061 0.0218 0.0061
Loa Loa (eye worm) hypothetical protein 0.0381 0.2628 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.1201 0.8792 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0061 0.0218 0.0061
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0438 0.3057 0.2946
Loa Loa (eye worm) steroid hormone receptor 0.0221 0.1426 0.5013
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0135 0.0777 0.0717
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0061 0.0218 0.007
Brugia malayi hypothetical protein 0.0161 0.0969 0.3359
Brugia malayi prolyl oligopeptidase family protein 0.0135 0.0777 0.259
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0221 0.1426 0.1426
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0221 0.1426 0.5189
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0221 0.1426 0.5189
Echinococcus multilocularis muscleblind protein 1 0.013 0.0737 0.0671
Schistosoma mansoni nuclear receptor 0.0061 0.0218 0.0218
Onchocerca volvulus Huntingtin homolog 0.0123 0.0686 0.2229
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0221 0.1426 0.1289
Loa Loa (eye worm) hypothetical protein 0.0161 0.0969 0.3117
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0221 0.1426 0.5189
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0053 0.0158 0.5
Brugia malayi Nuclear hormone receptor E75 0.0061 0.0218 0.0353
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0135 0.0777 0.259
Schistosoma mansoni nuclear receptor 0.0061 0.0218 0.0218
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0135 0.0777 0.0629
Echinococcus granulosus FTZ F1 alpha 0.0221 0.1426 0.1289
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0221 0.1426 0.5189
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0221 0.1426 0.5013
Brugia malayi Nuclear hormone receptor E75 0.0061 0.0218 0.0353
Schistosoma mansoni retinoic acid receptor RXR 0.1362 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0221 0.1426 0.1289
Loa Loa (eye worm) hypothetical protein 0.0221 0.1426 0.5013
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0221 0.1426 0.1289
Echinococcus multilocularis survival motor neuron protein 1 0.0241 0.1569 0.1635
Brugia malayi hypothetical protein 0.0241 0.1569 0.5763
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0084 0.0389 0.1038
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0221 0.1426 0.5013
Onchocerca volvulus 0.0241 0.1572 0.5775
Loa Loa (eye worm) hypothetical protein 0.0221 0.1426 0.5013
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0221 0.1426 0.1469
Echinococcus multilocularis ecdysone induced protein 78C 0.0221 0.1426 0.1469
Brugia malayi hypothetical protein 0.0061 0.0218 0.0353
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0061 0.0218 0.0353
Trichomonas vaginalis set domain proteins, putative 0.0241 0.1572 0.5
Echinococcus multilocularis muscleblind protein 0.013 0.0737 0.0671
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0221 0.1426 0.5013
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0221 0.1426 0.5013
Loa Loa (eye worm) hypothetical protein 0.0221 0.1426 0.5013
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0221 0.1426 0.5013
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.0674 0.1892
Brugia malayi Muscleblind-like protein 0.013 0.0737 0.2433
Onchocerca volvulus Bile acid receptor homolog 0.0381 0.2628 1
Onchocerca volvulus 0.0061 0.0218 0.0353
Onchocerca volvulus 0.0084 0.0389 0.1038
Brugia malayi nuclear receptor NHR-67 0.0061 0.0218 0.0353

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 1 % Percentage inhibition of murine protein phosphatase 2A at 1 mM. 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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