Detailed information for compound 422224

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 602.58 | Formula: C24H42O17
  • H donors: 10 H acceptors: 11 LogP: -3.84 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCCCCC(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
  • InChi: 1S/C24H42O17/c1-2-3-4-5-12(27)40-24-21(41-23-20(35)17(32)14(29)10(7-26)38-23)18(33)15(30)11(39-24)8-36-22-19(34)16(31)13(28)9(6-25)37-22/h9-11,13-26,28-35H,2-8H2,1H3/t9-,10-,11-,13-,14-,15-,16+,17+,18+,19-,20-,21-,22-,23+,24+/m1/s1
  • InChiKey: CPIWSFYBNFDJMU-NGSWZWPMSA-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 enoyl-ACP reductase 0.074 1 1
Schistosoma mansoni dihydropteridine reductase 0.005 0.0634 0.1177
Schistosoma mansoni cpg binding protein 0.0029 0.0353 0.0648
Echinococcus multilocularis GPCR, family 2 0.0015 0.0161 0.0215
Schistosoma mansoni hypothetical protein 0.0015 0.0161 0.0288
Schistosoma mansoni hypothetical protein 0.0015 0.0161 0.0288
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.074 1 1
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.005 0.0634 0.5
Schistosoma mansoni hypothetical protein 0.0015 0.0161 0.0288
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0161 0.0215
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.005 0.0634 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0161 0.0215
Loa Loa (eye worm) retinol dehydrogenase 12 0.005 0.0634 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0071 0.0044
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.005 0.0634 0.5
Schistosoma mansoni hypothetical protein 0.0396 0.5329 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0161 0.1606
Trypanosoma brucei oxidoreductase-like protein 0.005 0.0634 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.004 0.004
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0555 0.8594
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0161 0.1606
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0161 0.0215
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0402 0.5885
Echinococcus multilocularis dnaJ subfamily B 0.0396 0.5329 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0555 0.1028
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0161 0.1628
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0161 0.1628
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.0669 0.0037
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0609 0.9554
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0555 0.0961
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.004 0.004
Leishmania major pteridine reductase 1 0.005 0.0634 0.5
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.074 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.004 0.004
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0048 0.0074
Echinococcus granulosus GPCR family 2 0.0015 0.0161 0.0215
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.005 0.0634 0.1177
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.004 0.004
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0555 0.0961
Schistosoma mansoni hypothetical protein 0.0164 0.2181 0.4083
Loa Loa (eye worm) hypothetical protein 0.005 0.0634 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.004 0.004
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0555 0.1028
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0555 0.0961
Schistosoma mansoni cpg binding protein 0.0028 0.0332 0.0608
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0555 0.8598
Schistosoma mansoni cpg binding protein 0.0029 0.0353 0.0648
Leishmania major 3-oxoacyl-ACP reductase, putative 0.005 0.0634 0.5
Schistosoma mansoni hypothetical protein 0.0015 0.0161 0.0288
Schistosoma mansoni hypothetical protein 0.0164 0.2181 0.4083
Leishmania major dehydrogenase/oxidoreductase-like protein 0.005 0.0634 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.004 0.004
Trichomonas vaginalis helicase, putative 0.0006 0.004 0.004
Trichomonas vaginalis hypothetical protein 0.074 1 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.074 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.004 0.004
Schistosoma mansoni hypothetical protein 0.0033 0.0402 0.074
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.074 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.004 0.004
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.004 0.004
Echinococcus multilocularis geminin 0.0164 0.2181 0.4039
Echinococcus granulosus dnaJ subfamily B 0.0396 0.5329 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0609 0.9553
Trypanosoma cruzi oxidoreductase-like protein, putative 0.005 0.0634 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.004 0.004
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.004 0.004
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0332 0.4625
Echinococcus multilocularis cpg binding protein 0.0029 0.0353 0.0578
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0609 0.9554
Trypanosoma brucei pteridine reductase 1 0.005 0.0634 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.004 0.004
Onchocerca volvulus 0.005 0.0634 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0402 0.5874
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.005 0.0634 0.1111
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.004 0.004
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0071 0.0044
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0555 0.1028
Echinococcus granulosus geminin 0.0164 0.2181 0.4039
Loa Loa (eye worm) hypothetical protein 0.0048 0.0609 0.9553
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.0755 0.1403
Leishmania major oxidoreductase-like protein 0.005 0.0634 0.5
Loa Loa (eye worm) oxidoreductase 0.005 0.0634 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.005 0.0634 1
Leishmania major dehydrogenase/oxidoreductase-like protein 0.005 0.0634 0.5
Onchocerca volvulus 0.005 0.0634 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.004 0.004
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0161 0.0215
Echinococcus granulosus cpg binding protein 0.0029 0.0353 0.0578
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.074 1 1
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.005 0.0634 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.004 0.004
Plasmodium vivax enoyl-acyl carrier protein reductase 0.074 1 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.005 0.0634 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0555 0.0961
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.004 0.004
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.005 0.0634 0.1111
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.005 0.0634 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.004 0.004
Brugia malayi CXXC zinc finger family protein 0.0028 0.0332 0.4639

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 14.1 % Inhibitory effect on TPA-induced Epstein-Barr Virus early antigen activation in Raji cells at 1000 mol ratio/32 pmol TPA relative to TPA ChEMBL. 17480098
Activity (functional) = 58.6 % Inhibitory effect on TPA-induced Epstein-Barr Virus early antigen activation in Raji cells at 500 mol ratio/32 pmol TPA relative to TPA ChEMBL. 17480098
Activity (functional) = 60 % Cell viability of Raji cells at 1000 mol ratio/32 pmol TPA relative to TPA ChEMBL. 17480098
Activity (functional) = 60 % Cell viability of Raji cells at 1000 mol ratio/32 pmol TPA relative to TPA ChEMBL. 17480098
Activity (functional) = 83.1 % Inhibitory effect on TPA-induced Epstein-Barr Virus early antigen activation in Raji cells at 100 mol ratio/32 pmol TPA relative to TPA ChEMBL. 17480098
Activity (functional) = 100 % Inhibitory effect on TPA-induced Epstein-Barr Virus early antigen activation in Raji cells at 10 mol ratio/32 pmol TPA relative to TPA ChEMBL. 17480098

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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