Detailed information for compound 1178319

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1010.3 | Formula: C53H91N3O15
  • H donors: 6 H acceptors: 8 LogP: 4.48 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 3
  • SMILES: COC(=O)CCCCCCC(=O)Nc1ccc(cc1)CN([C@H]1C[C@@H](C)O[C@H]([C@@H]1O)O[C@@H]1[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@@H](C)C(=O)O[C@H](CC)[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]1(C)O)C)C)C)O)(C)O)C
  • InChi: 1S/C53H91N3O15/c1-15-40-53(10,64)46(60)35(6)55(11)29-31(2)27-51(8,63)48(33(4)45(34(5)49(62)69-40)70-43-28-52(9,66-14)47(61)36(7)68-43)71-50-44(59)39(26-32(3)67-50)56(12)30-37-22-24-38(25-23-37)54-41(57)20-18-16-17-19-21-42(58)65-13/h22-25,31-36,39-40,43-48,50,59-61,63-64H,15-21,26-30H2,1-14H3,(H,54,57)/t31-,32-,33+,34-,35-,36+,39+,40-,43+,44-,45+,46-,47+,48-,50+,51-,52-,53-/m1/s1
  • InChiKey: PVKVDUFBELHUBR-QPJUGGODSA-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 multilocularis cadherin EGF LAG seven pass G type receptor 0.0063 0.1493 0.128
Echinococcus granulosus lamin 0.0027 0.0387 0.0146
Brugia malayi hypothetical protein 0.005 0.1095 0.1927
Loa Loa (eye worm) hypothetical protein 0.02 0.5684 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.3176 0.5587
Brugia malayi hypothetical protein 0.0033 0.0549 0.0965
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.02 0.5684 1
Schistosoma mansoni hypothetical protein 0.0063 0.1493 0.3567
Leishmania major hypothetical protein, conserved 0.005 0.1095 0.5
Schistosoma mansoni hypothetical protein 0.0063 0.1493 0.3567
Loa Loa (eye worm) hypothetical protein 0.0063 0.1493 0.2627
Schistosoma mansoni lamin 0.0027 0.0387 0.0406
Loa Loa (eye worm) hypothetical protein 0.0027 0.0387 0.0681
Echinococcus multilocularis lamin 0.0027 0.0387 0.0146
Echinococcus granulosus intermediate filament protein 0.0027 0.0387 0.0146
Trypanosoma brucei PAB1-binding protein , putative 0.005 0.1095 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0387 0.0681
Loa Loa (eye worm) hypothetical protein 0.005 0.1095 0.1927
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0063 0.1493 0.2627
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0063 0.1493 0.128
Loa Loa (eye worm) hypothetical protein 0.0137 0.3744 0.6587
Echinococcus multilocularis GPCR, family 2 0.0063 0.1493 0.128
Schistosoma mansoni cellular tumor antigen P53 0.005 0.1082 0.2393
Echinococcus multilocularis musashi 0.0027 0.0387 0.0146
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.1095 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0063 0.1493 0.2627
Toxoplasma gondii LsmAD domain-containing protein 0.005 0.1095 0.5
Echinococcus multilocularis lamin dm0 0.0027 0.0387 0.0146
Plasmodium vivax ataxin-2 like protein, putative 0.005 0.1095 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0063 0.1493 0.128
Schistosoma mansoni hypothetical protein 0.0063 0.1493 0.3567
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0387 0.0681
Schistosoma mansoni lamin 0.0027 0.0387 0.0406
Brugia malayi MH2 domain containing protein 0.0118 0.3176 0.5587
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.1095 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0137 0.3744 0.6587
Loa Loa (eye worm) hypothetical protein 0.0027 0.0372 0.0654
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.3176 0.5587
Loa Loa (eye worm) pigment dispersing factor receptor c 0.02 0.5684 1
Echinococcus granulosus lamin dm0 0.0027 0.0387 0.0146
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.1095 0.5
Schistosoma mansoni intermediate filament proteins 0.0027 0.0387 0.0406
Schistosoma mansoni hypothetical protein 0.0063 0.1493 0.3567
Brugia malayi Calcitonin receptor-like protein seb-1 0.02 0.5684 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0063 0.1493 0.128
Schistosoma mansoni hypothetical protein 0.0137 0.3744 1
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0387 0.0681
Loa Loa (eye worm) hypothetical protein 0.005 0.1082 0.1904
Echinococcus granulosus GPCR family 2 0.0063 0.1493 0.128
Onchocerca volvulus 0.005 0.1082 1
Brugia malayi Latrophilin receptor protein 2 0.0063 0.1493 0.2627
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.1095 0.5
Brugia malayi intermediate filament protein 0.0027 0.0387 0.0681

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of HDAC1/2 from human HeLa cells nuclear extract by cell free fluorimetric assay ChEMBL. 19093884
IC50 (binding) Inhibition of HDAC8 from human HeLa cells nuclear extract by cell free fluorimetric assay ChEMBL. 19093884

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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