Detailed information for compound 180831

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.363 | Formula: C21H18O8
  • H donors: 4 H acceptors: 5 LogP: 1.34 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@@H]2[C@H]([C@H]([C@@H]1O)O)Oc1c2c(O)c2c(c1)oc(cc2=O)c1ccccc1
  • InChi: 1S/C21H18O8/c22-8-14-17(24)19(26)21-20(29-14)16-13(28-21)7-12-15(18(16)25)10(23)6-11(27-12)9-4-2-1-3-5-9/h1-7,14,17,19-22,24-26H,8H2/t14-,17-,19+,20+,21+/m1/s1
  • InChiKey: WSFWVCKGOOYOKG-ODJUOBDQSA-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
Echinococcus granulosus Carboxy terminal domain RNA polymerase II 0.001 0.0207 0.0132
Toxoplasma gondii histone lysine methyltransferase SET1 0.0057 0.2234 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0202 0.0164
Schistosoma mansoni zinc finger protein 0.0021 0.0688 0.2707
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.4854 0.4833
Loa Loa (eye worm) Smad1 0.0008 0.0133 0.0095
Brugia malayi PHD-finger family protein 0.0026 0.0915 0.0912
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0036 0.1332 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.1313 0.1975
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0814 0.1144
Echinococcus multilocularis muscleblind protein 1 0.0147 0.6126 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0041 0.1547 0.6084
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0041 0.1547 0.6084
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0036 0.1332 0.5237
Trichomonas vaginalis dullard protein, putative 0.001 0.0207 0.0185
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0036 0.1332 0.2007
Echinococcus granulosus Smad4 0.0008 0.0133 0.0009
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0036 0.1332 0.1634
Schistosoma mansoni myst-related protein 0.0005 0.0013 0.0051
Brugia malayi CXXC zinc finger family protein 0.0028 0.1007 0.1005
Echinococcus granulosus mothers against decapentaplegic 5 0.0008 0.0133 0.0009
Loa Loa (eye worm) hypothetical protein 0.001 0.0207 0.0169
Brugia malayi MH2 domain containing protein 0.0118 0.4854 0.4852
Loa Loa (eye worm) hypothetical protein 0.007 0.2789 0.2761
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0024 0.0823 0.1159
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0017 0.0512 0.064
Loa Loa (eye worm) hypothetical protein 0.0036 0.1332 0.1298
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.006 0.2391 0.3772
Brugia malayi Muscleblind-like protein 0.0147 0.6126 0.6125
Loa Loa (eye worm) hypothetical protein 0.0237 1 1
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0036 0.1332 1
Echinococcus granulosus methyl CpG binding domain protein 2 0.0017 0.0512 0.064
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0036 0.1334 0.1332
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0814 0.3202
Echinococcus multilocularis Smad4 0.0008 0.0133 0.0009
Brugia malayi MH2 domain containing protein 0.0008 0.0133 0.0131
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0036 0.1332 0.2007
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0036 0.1332 1
Trypanosoma cruzi ISWI complex protein 0.0015 0.0437 0.2045
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0664 0.0627
Echinococcus multilocularis 0.001 0.0207 0.0132
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.1332 1
Echinococcus multilocularis ubiquitin specific protease 41 0.0036 0.1332 0.2007
Echinococcus multilocularis Carboxy terminal domain RNA polymerase II 0.001 0.0207 0.0132
Loa Loa (eye worm) MH1 domain-containing protein 0.0008 0.0133 0.0095
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0024 0.0823 0.3039
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0202 0.0124
Schistosoma mansoni bromodomain containing protein 0.0006 0.0039 0.0154
Echinococcus granulosus TGF beta signal transducer SmadC 0.0008 0.0133 0.0009
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative 0.001 0.0207 0.0185
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0512 0.2013
Echinococcus granulosus cpg binding protein 0.0032 0.1157 0.1716
Schistosoma mansoni smad1 5 8 and 0.0008 0.0133 0.0524
Brugia malayi Bromodomain containing protein 0.0038 0.1413 0.1411
Trypanosoma brucei ISWI complex protein 0.0015 0.0437 0.2045
Echinococcus multilocularis muscleblind protein 0.0147 0.6126 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0036 0.1334 0.5246
Loa Loa (eye worm) MH2 domain-containing protein 0.0008 0.0133 0.0095
Schistosoma mansoni cpg binding protein 0.0028 0.1007 0.3959
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0036 0.1332 0.1634
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0278 0.0276
Echinococcus multilocularis zinc finger protein 0.0021 0.0688 0.0934
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0814 0.1144
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0036 0.1332 0.2007
Schistosoma mansoni cpg binding protein 0.0032 0.1157 0.4551
Schistosoma mansoni hypothetical protein 0.0015 0.0437 0.172
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0512 0.2013
Loa Loa (eye worm) hypothetical protein 0.0147 0.6126 0.6111
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0036 0.1334 0.201
Trichomonas vaginalis set domain proteins, putative 0.0186 0.7819 1
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.1332 0.1634
Brugia malayi Bromodomain containing protein 0.0075 0.304 0.3038
Leishmania major hypothetical protein, conserved 0.0015 0.0437 0.2045
Brugia malayi Carboxy-terminal domain RNA polymerase II polypeptide A smallphosphatase 1 0.001 0.0207 0.0205
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.1332 1
Onchocerca volvulus 0.0028 0.1007 0.1005
Brugia malayi Smad1 0.0008 0.0133 0.0131
Onchocerca volvulus 0.0186 0.7819 0.7818
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.1007 0.0971
Schistosoma mansoni nuclear lim interactor-interacting factor (nli-interacting factor) (nli-if) 0.001 0.0207 0.0816
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0036 0.1334 0.5246
Brugia malayi Pre-SET motif family protein 0.0164 0.6847 0.6846
Schistosoma mansoni bromodomain containing protein 0.0064 0.2543 1
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0036 0.1332 0.5237
Schistosoma mansoni Smad4 0.0008 0.0133 0.0524
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0036 0.1334 0.201
Echinococcus granulosus muscleblind protein 0.0147 0.6126 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0024 0.0823 0.3239
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0023 0.076 0.1053
Echinococcus multilocularis cpg binding protein 0.0032 0.1157 0.1716
Echinococcus granulosus zinc finger protein 0.0021 0.0688 0.0934
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.1332 1
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0008 0.0133 0.0009
Brugia malayi MH2 domain containing protein 0.0008 0.0133 0.0131
Echinococcus multilocularis mothers against decapentaplegic 5 0.0008 0.0133 0.0009
Schistosoma mansoni SET domain protein 0.0005 0.0002 0.0009
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0128 0.0503
Loa Loa (eye worm) hypothetical protein 0.004 0.1517 0.1483
Trypanosoma cruzi ISWI complex protein 0.0015 0.0437 0.2045
Schistosoma mansoni zinc finger protein 0.0015 0.0437 0.172
Schistosoma mansoni hypothetical protein 0.001 0.0202 0.0795
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0036 0.1334 0.201
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0041 0.1547 0.2366
Loa Loa (eye worm) hypothetical protein 0.0044 0.1667 0.1634
Loa Loa (eye worm) hypothetical protein 0.0041 0.1547 0.1514
Loa Loa (eye worm) hypothetical protein 0.0147 0.6126 0.6111
Entamoeba histolytica NLI interacting factor-like phosphatase domain-containing protein 0.001 0.0207 0.1475
Plasmodium vivax SET domain protein, putative 0.0024 0.0823 1
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.4854 0.4833
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0036 0.1332 0.1329
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0036 0.1334 0.5246
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0024 0.0823 0.3239
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0164 0.6847 0.6835
Schistosoma mansoni hypothetical protein 0.002 0.0664 0.261
Schistosoma mansoni smad1 5 8 and 0.0008 0.0133 0.0524
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative 0.001 0.0207 0.0185
Echinococcus multilocularis smad 0.0008 0.0133 0.0009
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0036 0.1334 0.201
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0202 0.0124
Schistosoma mansoni nuclear lim interactor-interacting factor (nli-interacting factor) (nli-if) 0.001 0.0207 0.0816
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0008 0.0133 0.0524
Brugia malayi MH1 domain containing protein 0.0008 0.0133 0.0131
Onchocerca volvulus 0.0237 1 1
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative 0.001 0.0207 0.0185
Echinococcus granulosus ubiquitin specific protease 41 0.0036 0.1332 0.2007
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.241 0.9478
Loa Loa (eye worm) hypothetical protein 0.0038 0.1416 0.1382
Brugia malayi MH1 domain containing protein 0.0008 0.0133 0.0131
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0036 0.1334 0.13
Trichomonas vaginalis dullard protein, putative 0.001 0.0207 0.0185
Echinococcus granulosus CTD small phosphatase protein like 0.001 0.0207 0.0132
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.006 0.2391 0.3772
Plasmodium falciparum NLI interacting factor-like phosphatase, putative 0.001 0.0207 1
Trichomonas vaginalis dullard protein, putative 0.001 0.0207 0.0185
Schistosoma mansoni myst-related protein 0.0005 0.0013 0.0051
Schistosoma mansoni smad 0.0008 0.0133 0.0524
Echinococcus granulosus smad 0.0008 0.0133 0.0009
Schistosoma mansoni smad1 5 8 and 0.0008 0.0133 0.0524
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.1313 0.1975
Onchocerca volvulus 0.0024 0.0823 0.0821
Schistosoma mansoni cpg binding protein 0.0032 0.1157 0.4551
Brugia malayi Pre-SET motif family protein 0.0024 0.0823 0.0821
Loa Loa (eye worm) bromodomain containing protein 0.0017 0.0538 0.0501
Echinococcus granulosus histone lysine methyltransferase setb 0.0041 0.1547 0.2366
Loa Loa (eye worm) histone methyltransferase 0.001 0.0202 0.0164
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative 0.001 0.0207 0.0185
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0036 0.1332 0.2007

Activities

Activity type Activity value Assay description Source Reference
Increase (functional) = 59 % Percentage increase of mice ear thickness at 10 ug/kg ChEMBL. 15149675
Increase (functional) = 59 % Percentage increase of mice ear thickness at 10 ug/kg ChEMBL. 15149675

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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