Detailed information for compound 443718

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 513.536 | Formula: C27H31NO9
  • H donors: 0 H acceptors: 4 LogP: 3.47 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCCOCOc1c(C/C=C(/CCC(=O)OC)\C)c(OC(=O)c2ccncc2)c(c2c1C(=O)OC2)C
  • InChi: 1S/C27H31NO9/c1-17(6-8-22(29)33-4)5-7-20-24(37-26(30)19-9-11-28-12-10-19)18(2)21-15-35-27(31)23(21)25(20)36-16-34-14-13-32-3/h5,9-12H,6-8,13-16H2,1-4H3/b17-5+
  • InChiKey: OEKRMFZGWCYJEO-YAXRCOADSA-N  


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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 protein kinase shaggy 0.0108 0.012 0.0389
Brugia malayi probable protein kinase 0.0186 0.103 0.103
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0134 0.0423 1
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.0134 0.0417 0.0417
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0108 0.012 0.2833
Onchocerca volvulus 0.0311 0.2507 0.8775
Trichomonas vaginalis CMGC family protein kinase 0.0134 0.0423 1
Giardia lamblia Kinase, CMGC GSK 0.0108 0.012 0.2833
Loa Loa (eye worm) CMGC/DYRK/HIPK protein kinase 0.0359 0.308 0.308
Plasmodium vivax serine/threonine kinase-1, putative 0.0134 0.0423 1
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0108 0.012 0.2833
Echinococcus granulosus hypothetical protein 0.0124 0.0307 0.0996
Plasmodium falciparum glycogen synthase kinase 3 0.0108 0.012 0.2833
Entamoeba histolytica protein kinase domain containing protein 0.0108 0.012 0.0389
Plasmodium vivax glycogen synthase kinase 3, putative 0.0108 0.012 0.2833
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0108 0.012 0.0234
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0134 0.0423 1
Brugia malayi Protein kinase domain containing protein 0.0127 0.0337 0.0337
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0339 0.284 0.284
Leishmania major protein kinase, putative 0.0134 0.0423 1
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0134 0.0423 1
Schistosoma mansoni serine/threonine protein kinase 0.0134 0.0423 0.0827
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0339 0.284 0.284
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0134 0.0423 1
Schistosoma mansoni serine/threonine protein kinase 0.0359 0.308 0.602
Onchocerca volvulus 0.0301 0.239 0.8346
Echinococcus granulosus rho-associated protein kinase 1 0.0311 0.2507 0.814
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0339 0.284 0.9222
Giardia lamblia Kinase, CDC7 0.0127 0.0337 0.797
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0134 0.0423 0.0423
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0108 0.012 0.0389
Entamoeba histolytica protein kinase domain containing protein 0.0359 0.308 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0108 0.012 0.012
Trichomonas vaginalis CMGC family protein kinase 0.0127 0.0337 0.797
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0134 0.0423 1
Echinococcus multilocularis dual specificity protein kinase clk2 0.0134 0.0423 0.1374
Giardia lamblia Kinase, CMGC CLK 0.0134 0.0423 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0339 0.284 0.284
Echinococcus multilocularis 0.0124 0.0307 0.0996
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0108 0.012 0.012
Brugia malayi intracellular kinase 0.0108 0.012 0.012
Echinococcus multilocularis CDC7 cell division cycle 7 0.0127 0.0337 0.1095
Schistosoma mansoni protein kinase 0.0134 0.0417 0.0816
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0134 0.0423 1
Onchocerca volvulus 0.0127 0.0337 0.0799
Echinococcus granulosus CDC7 cell division cycle 7 0.0127 0.0337 0.1095
Echinococcus multilocularis rho associated protein kinase 0.0311 0.2507 0.814
Echinococcus granulosus protein kinase 0.0134 0.0417 0.1355
Schistosoma mansoni serine/threonine protein kinase 0.0339 0.284 0.5552
Schistosoma mansoni serine/threonine protein kinase 0.0311 0.2507 0.49
Echinococcus granulosus homeodomain interacting protein kinase 3 0.0359 0.308 1
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0532 0.5115 0.5115
Schistosoma mansoni serine/threonine protein kinase 0.0127 0.0337 0.0659
Entamoeba histolytica protein kinase domain containing protein 0.0108 0.012 0.0389
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.0946 1 1
Echinococcus granulosus protein kinase shaggy 0.0108 0.012 0.0389
Loa Loa (eye worm) camk/mapkapk/mnk protein kinase 0.0437 0.3995 0.3995
Brugia malayi Protein kinase domain containing protein 0.0532 0.5115 0.5115
Schistosoma mansoni serine/threonine protein kinase 0.0532 0.5115 1
Brugia malayi Homeodomain interacting protein kinase protein 1 0.0359 0.308 0.308
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0339 0.284 0.9222
Echinococcus multilocularis homeodomain interacting protein kinase 3 0.0359 0.308 1
Leishmania major protein kinase, putative 0.0134 0.0423 1
Schistosoma mansoni protein kinase 0.0186 0.103 0.2014
Echinococcus granulosus dual specificity protein kinase clk2 0.0134 0.0423 0.1374
Trichomonas vaginalis CMGC family protein kinase 0.0127 0.0337 0.797
Onchocerca volvulus 0.0127 0.0337 0.0799
Brugia malayi Protein kinase domain containing protein 0.0339 0.284 0.284
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0134 0.0423 1
Trypanosoma brucei protein kinase, putative 0.0108 0.012 0.2833
Plasmodium falciparum protein serine/threonine kinase-1 0.0134 0.0423 1
Loa Loa (eye worm) hypothetical protein 0.0124 0.0307 0.0307
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0339 0.284 1
Schistosoma mansoni serine/threonine protein kinase 0.0134 0.0423 0.0827
Giardia lamblia Kinase, CMGC GSK 0.0108 0.012 0.2833
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0108 0.012 0.0389
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0108 0.012 0.2833
Brugia malayi Protein kinase domain containing protein 0.0134 0.0423 0.0423
Trichomonas vaginalis CMGC family protein kinase 0.0108 0.012 0.2833
Echinococcus granulosus serine:threonine protein kinase mig 15 0.0176 0.0914 0.2967
Trichomonas vaginalis CMGC family protein kinase 0.0108 0.012 0.2833
Loa Loa (eye worm) CDC7 protein kinase 0.0127 0.0337 0.0337
Echinococcus multilocularis 0.0134 0.0417 0.1355
Brugia malayi Protein kinase domain containing protein 0.0437 0.3995 0.3995
Entamoeba histolytica protein kinase, putative 0.0108 0.012 0.0389
Trichomonas vaginalis CMGC family protein kinase 0.0127 0.0337 0.797
Loa Loa (eye worm) hypothetical protein 0.0176 0.0914 0.0914

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Inhibition of mouse 3T3-L1 cell differentiation at 0.2 uM ChEMBL. 17618115

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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