Detailed information for compound 461317

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.592 | Formula: C26H40O6
  • H donors: 2 H acceptors: 4 LogP: 4.62 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCC(=O)OC(C1=CCOC1=O)C[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@H]([C@@]2(C)CO)O
  • InChi: 1S/C26H40O6/c1-5-6-7-8-23(29)32-20(18-12-14-31-24(18)30)15-19-17(2)9-10-21-25(19,3)13-11-22(28)26(21,4)16-27/h12,19-22,27-28H,2,5-11,13-16H2,1,3-4H3/t19-,20?,21+,22-,25+,26+/m1/s1
  • InChiKey: DYCJVCVWQNHRAI-RAEXWRNGSA-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
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0454 0.1499 0.0426
Trichomonas vaginalis DNA polymerase II, putative 0.0818 0.3027 0.2147
Trypanosoma brucei DNA polymerase zeta catalytic subunit, putative 0.0818 0.3027 0.3027
Plasmodium falciparum DNA polymerase delta catalytic subunit 0.248 1 1
Schistosoma mansoni DNA polymerase epsilon catalytic subunit 0.0818 0.3027 0.3027
Loa Loa (eye worm) hypothetical protein 0.0454 0.1499 0.0426
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.0818 0.3027 0.2147
Loa Loa (eye worm) DNA polymerase epsilon catalytic subunit 0.0454 0.1499 0.0426
Entamoeba histolytica DNA polymerase delta catalytic subunit, putative 0.248 1 1
Schistosoma mansoni DNA polymerase delta catalytic subunit 0.248 1 1
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.2026 0.8093 0.7853
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0818 0.3027 0.2147
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0818 0.3027 0.2147
Echinococcus granulosus DNA polymerase delta catalytic subunit 0.248 1 1
Toxoplasma gondii DNA polymerase family B protein 0.0818 0.3027 0.2147
Loa Loa (eye worm) hypothetical protein 0.0818 0.3027 0.2147
Trypanosoma brucei DNA polymerase alpha catalytic subunit 0.0818 0.3027 0.3027
Leishmania major DNA polymerase delta catalytic subunit, putative 0.248 1 1
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0818 0.3027 0.3027
Schistosoma mansoni DNA polymerase zeta catalytic subunit 0.0818 0.3027 0.3027
Loa Loa (eye worm) DNA-directed DNA polymerase III 0.248 1 1
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0818 0.3027 0.2147
Echinococcus multilocularis DNA polymerase delta catalytic subunit 0.248 1 1
Plasmodium falciparum DNA polymerase epsilon catalytic subunit A, putative 0.0454 0.1499 0.0426
Toxoplasma gondii DNA polymerase 0.248 1 1
Trypanosoma brucei DNA polymerase delta catalytic subunit, putative 0.248 1 1
Trypanosoma brucei DNA polymerase epsilon catalytic subunit, putative 0.0818 0.3027 0.3027
Loa Loa (eye worm) hypothetical protein 0.0454 0.1499 0.0426
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0818 0.3027 0.2147
Leishmania major DNA polymerase epsilon catalytic subunit, putative 0.0818 0.3027 0.2147
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.248 1 1
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0818 0.3027 0.2147
Trichomonas vaginalis DNA polymerase zeta catalytic subunit, putative 0.248 1 1
Plasmodium vivax DNA polymerase delta catalytic subunit, putative 0.248 1 1
Giardia lamblia DNA polymerase epsilon, catalytic subunit 0.0818 0.3027 0.2147
Trichomonas vaginalis DNA polymerase delta catalytic subunit, putative 0.0818 0.3027 0.2147
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.0818 0.3027 0.2147
Giardia lamblia DNA polymerase delta, catalytic subunit 0.248 1 1
Onchocerca volvulus DNA polymerase delta catalytic subunit homolog 0.248 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 46.61 % Inhibition of LPS-induced IL6 secretion in mouse J774A.1 cells at 20 uM after 24 hrs by ELISA ChEMBL. 17962017
Inhibition (functional) = 46.61 % Inhibition of LPS-induced IL6 secretion in mouse J774A.1 cells at 20 uM after 24 hrs by ELISA ChEMBL. 17962017
Inhibition (functional) = 75.95 % Inhibition of LPS-induced TNFalpha secretion in mouse J774A.1 cells at 20 uM after 24 hrs by ELISA ChEMBL. 17962017
Inhibition (functional) = 75.95 % Inhibition of LPS-induced TNFalpha secretion in mouse J774A.1 cells at 20 uM after 24 hrs by ELISA ChEMBL. 17962017
Inhibition (functional) = 79.62 % Inhibition of TNFalpha secretion in mouse J774A.1 cells at 20 uM after 24 hrs by ELISA ChEMBL. 17962017
Inhibition (functional) = 79.62 % Inhibition of TNFalpha secretion in mouse J774A.1 cells at 20 uM after 24 hrs by ELISA ChEMBL. 17962017
Inhibition (functional) = 82.93 % Inhibition of IL6 secretion in mouse J774A.1 cells at 20 uM after 24 hrs by ELISA ChEMBL. 17962017
Inhibition (functional) = 82.93 % Inhibition of IL6 secretion in mouse J774A.1 cells at 20 uM after 24 hrs by ELISA ChEMBL. 17962017

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

1 literature reference was collected for this gene.

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