Detailed information for compound 1809557

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 478.534 | Formula: C28H30O7
  • H donors: 0 H acceptors: 3 LogP: 5.45 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)Oc1ccc(cc1OC)/C=C/1\CCC/C(=C\c2ccc(c(c2)OC)OC(=O)CC)/C1=O
  • InChi: 1S/C28H30O7/c1-5-26(29)34-22-12-10-18(16-24(22)32-3)14-20-8-7-9-21(28(20)31)15-19-11-13-23(25(17-19)33-4)35-27(30)6-2/h10-17H,5-9H2,1-4H3/b20-14+,21-15+
  • InChiKey: XIUUMSYTAUPTLE-OZNQKUEASA-N  

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
Schistosoma mansoni protein tyrosine phosphatase 0.031 0.0603 0.4016
Toxoplasma gondii aurora kinase 0.027 0.0421 0.5
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.027 0.0421 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.031 0.0603 0.4016
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.031 0.0603 0.4016
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0511 0.1502 1
Trichomonas vaginalis AGC family protein kinase 0.027 0.0421 1
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.031 0.0603 0.4016
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.031 0.0603 0.4016
Loa Loa (eye worm) hypothetical protein 0.2102 0.8612 0.9165
Entamoeba histolytica protein kinase domain containing protein 0.027 0.0421 1
Echinococcus multilocularis aurora kinase A 0.027 0.0421 0.2804
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.031 0.0603 0.4016
Loa Loa (eye worm) AUR protein kinase 0.027 0.0421 0.0448
Echinococcus granulosus aurora kinase A 0.027 0.0421 0.2804
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0511 0.1502 1
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.031 0.0603 0.4016
Trypanosoma brucei aurora B kinase 0.027 0.0421 1
Loa Loa (eye worm) AUR protein kinase 0.027 0.0421 0.0448
Trichomonas vaginalis AGC family protein kinase 0.027 0.0421 1
Brugia malayi serine/threonine protein kinase 6 0.027 0.0421 0.0421
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0511 0.1502 1
Entamoeba histolytica protein kinase , putative 0.027 0.0421 1
Brugia malayi serine/threonine-protein kinase 6 0.027 0.0421 0.0421
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.031 0.0603 0.4016
Trichomonas vaginalis AGC family protein kinase 0.027 0.0421 1
Schistosoma mansoni protein kinase 0.027 0.0421 0.2804
Entamoeba histolytica protein kinase, putative 0.027 0.0421 1
Plasmodium falciparum serine/threonine protein kinase, putative 0.027 0.0421 0.5
Echinococcus granulosus serine:threonine protein kinase 12 B 0.027 0.0421 0.2804
Entamoeba histolytica protein kinase, putative 0.027 0.0421 1
Plasmodium vivax serine/threonine protein kinase 6, putative 0.027 0.0421 0.5
Loa Loa (eye worm) hypothetical protein 0.2278 0.9397 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.031 0.0603 0.4016
Loa Loa (eye worm) hypothetical protein 0.2102 0.8612 0.9165
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.031 0.0603 0.4016
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.027 0.0421 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.031 0.0603 0.4016
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.027 0.0421 0.2804
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0511 0.1502 0.1598
Loa Loa (eye worm) hypothetical protein 0.2102 0.8612 0.9165
Trypanosoma cruzi aurora B kinase, putative 0.027 0.0421 1
Loa Loa (eye worm) AUR protein kinase 0.027 0.0421 0.0448
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0511 0.1502 0.1502
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.031 0.0603 0.4016
Giardia lamblia Aurora kinase 0.027 0.0421 1
Trichomonas vaginalis AGC family protein kinase 0.027 0.0421 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.031 0.0603 0.4016
Schistosoma mansoni receptor protein tyrosine phosphatase 0.031 0.0603 0.4016
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.031 0.0603 0.4016
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.031 0.0603 0.0642
Brugia malayi serine/threonine kinase 12 0.027 0.0421 0.0421
Schistosoma mansoni serine/threonine protein kinase 0.027 0.0421 0.2804
Onchocerca volvulus 0.2237 0.9216 1
Leishmania major protein kinase, putative 0.027 0.0421 1
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.027 0.0421 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.031 0.0603 0.4016

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 8.02 uM Anti-inflammatory activity in Mus musculus (mouse) RAW264.7 cells assessed as inhibition of IFN-gamma/LPS-induced nitric oxide production after 17 to 20 hr by Griess assay ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23

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

No literature references available for this target.

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