Detailed information for compound 109094

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 780.986 | Formula: C42H52O10S2
  • H donors: 1 H acceptors: 2 LogP: 9.08 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(cc(c1OCc1ccccc1)OC)[C@H]([C@H]1C(=O)O[C@H]([C@@H]1C1(SCCCS1)c1ccc2c(c1OC)OCO2)OC1CC(C)CCC1C(C)C)O
  • InChi: 1S/C42H52O10S2/c1-24(2)28-14-13-25(3)19-31(28)51-41-35(42(53-17-10-18-54-42)29-15-16-30-39(37(29)47-6)50-23-49-30)34(40(44)52-41)36(43)27-20-32(45-4)38(33(21-27)46-5)48-22-26-11-8-7-9-12-26/h7-9,11-12,15-16,20-21,24-25,28,31,34-36,41,43H,10,13-14,17-19,22-23H2,1-6H3/t25?,28?,31?,34-,35+,36+,41+/m0/s1
  • InChiKey: SFTYWSSWSSIOJF-RRMJTLBESA-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
Echinococcus granulosus Protein kinase C brain isozyme 0.0082 0.0874 0.2133
Schistosoma mansoni serine/threonine protein kinase 0.0082 0.0874 0.2133
Brugia malayi Protein kinase domain containing protein 0.0047 0.0156 0.061
Onchocerca volvulus Dual oxidase homolog 0.0112 0.1498 0.166
Schistosoma mansoni peroxidasin 0.0112 0.1498 0.3653
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0047 0.0156 0.0156
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0238 0.41 1
Schistosoma mansoni serine/threonine kinase 0.0047 0.0156 0.0382
Loa Loa (eye worm) animal heme peroxidase 0.0112 0.1498 0.1498
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.015 0.2281 0.5564
Brugia malayi p70 ribosomal S6 kinase beta 0.0047 0.0156 0.061
Brugia malayi protein kinase C II. 0.0164 0.2566 1
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0047 0.0156 0.0382
Loa Loa (eye worm) hypothetical protein 0.0112 0.1498 0.1498
Brugia malayi hypothetical protein 0.0112 0.1498 0.5836
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0156 1
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0156 1
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0047 0.0156 0.0382
Loa Loa (eye worm) hypothetical protein 0.0112 0.1498 0.1498
Schistosoma mansoni atypical protein kinase C 0.0081 0.0844 0.2058
Echinococcus granulosus peroxidasin 0.0112 0.1498 0.3653
Loa Loa (eye worm) animal heme peroxidase 0.0112 0.1498 0.1498
Loa Loa (eye worm) hypothetical protein 0.0476 0.9021 0.9021
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0156 1
Plasmodium falciparum LCCL domain-containing protein 0.004 0 0.5
Echinococcus multilocularis peroxidasin 0.0112 0.1498 0.3653
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.015 0.2281 0.5564
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0047 0.0156 0.0156
Onchocerca volvulus Chorion peroxidase homolog 0.0112 0.1498 0.166
Brugia malayi Animal haem peroxidase family protein 0.0112 0.1498 0.5836
Plasmodium vivax multidomain scavenger receptor, putative 0.004 0 0.5
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0047 0.0156 0.0382
Schistosoma mansoni serine/threonine protein kinase 0.0047 0.0156 0.0382
Brugia malayi Blistered cuticle protein 3 0.0112 0.1498 0.5836
Loa Loa (eye worm) animal heme peroxidase 0.0112 0.1498 0.1498
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0156 1
Brugia malayi Hr1 repeat family protein 0.0047 0.0156 0.061
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0156 1
Schistosoma mansoni serine/threonine protein kinase 0.0047 0.0156 0.0382
Echinococcus multilocularis protein kinase c epsilon type 0.0164 0.2566 0.626
Loa Loa (eye worm) hypothetical protein 0.0476 0.9021 0.9021
Echinococcus multilocularis serine:threonine protein kinase 38 0.0047 0.0156 0.0382
Loa Loa (eye worm) hypothetical protein 0.0112 0.1498 0.1498
Loa Loa (eye worm) hypothetical protein 0.0112 0.1498 0.1498
Loa Loa (eye worm) hypothetical protein 0.0476 0.9021 0.9021
Loa Loa (eye worm) hypothetical protein 0.0112 0.1498 0.1498
Onchocerca volvulus 0.0112 0.1498 0.166
Brugia malayi Peroxidasin 0.0112 0.1498 0.5836
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0047 0.0156 0.0382
Echinococcus granulosus serine:threonine protein kinase N2 0.0083 0.0898 0.219
Loa Loa (eye worm) blistered cuticle protein 3 0.0112 0.1498 0.1498
Trypanosoma brucei rac serine-threonine kinase, putative 0.0047 0.0156 0.5
Loa Loa (eye worm) hypothetical protein 0.0112 0.1498 0.1498
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0156 1
Loa Loa (eye worm) hypothetical protein 0.0112 0.1498 0.1498
Echinococcus granulosus protein kinase c epsilon type 0.0164 0.2566 0.626
Loa Loa (eye worm) hypothetical protein 0.0112 0.1498 0.1498
Echinococcus granulosus protein kinase c iota type 0.0081 0.0844 0.2058
Echinococcus multilocularis protein kinase c iota type 0.0081 0.0844 0.2058
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0164 0.2566 0.2566
Onchocerca volvulus Peroxidasin homolog 0.0112 0.1498 0.166
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0047 0.0156 0.0382
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0156 1
Brugia malayi Animal haem peroxidase family protein 0.0112 0.1498 0.5836
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0156 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0082 0.0874 0.2133
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0047 0.0156 0.0156
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0047 0.0156 0.0382
Onchocerca volvulus 0.0112 0.1498 0.166
Brugia malayi Animal haem peroxidase family protein 0.0112 0.1498 0.5836
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0238 0.41 1
Echinococcus granulosus NDR protein kinase 0.0047 0.0156 0.0382
Loa Loa (eye worm) hypothetical protein 0.0509 0.9708 0.9708
Echinococcus multilocularis serine:threonine protein kinase N2 0.0129 0.1849 0.4509
Brugia malayi Animal haem peroxidase family protein 0.0112 0.1498 0.5836
Brugia malayi Protein kinase domain containing protein 0.0047 0.0156 0.061
Loa Loa (eye worm) hypothetical protein 0.0112 0.1498 0.1498
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0047 0.0156 0.0156
Echinococcus multilocularis serine:threonine protein kinase N2 0.0047 0.0156 0.0382
Schistosoma mansoni serine/threonine protein kinase 0.0082 0.0874 0.2133
Schistosoma mansoni serine/threonine protein kinase 0.0047 0.0156 0.0382
Schistosoma mansoni lipoxygenase 0.0238 0.41 1
Loa Loa (eye worm) hypothetical protein 0.0112 0.1498 0.1498
Echinococcus multilocularis serine threonine protein kinase 0.0049 0.0187 0.0457
Brugia malayi Animal haem peroxidase family protein 0.0112 0.1498 0.5836
Schistosoma mansoni protein kinase 0.015 0.2281 0.5564
Brugia malayi Protein kinase domain containing protein 0.0047 0.0156 0.061
Echinococcus granulosus serine:threonine protein kinase N2 0.0047 0.0156 0.0382
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.0131 0.1884 0.7343
Loa Loa (eye worm) hypothetical protein 0.0112 0.1498 0.1498
Onchocerca volvulus Peroxidase homolog 0.0112 0.1498 0.166
Toxoplasma gondii AGC kinase 0.0047 0.0156 0.5
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0156 1
Loa Loa (eye worm) hypothetical protein 0.0112 0.1498 0.1498
Loa Loa (eye worm) AGC/AKT protein kinase 0.0047 0.0156 0.0156
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0156 1
Trichomonas vaginalis AGC family protein kinase 0.0047 0.0156 1
Loa Loa (eye worm) AGC/PKN protein kinase 0.0047 0.0156 0.0156
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase subunit type II alpha 0.0131 0.1884 0.1884
Onchocerca volvulus Peroxidasin homolog 0.0112 0.1498 0.166
Schistosoma mansoni lipoxygenase 0.0166 0.2618 0.6387
Loa Loa (eye worm) hypothetical protein 0.0112 0.1498 0.1498
Schistosoma mansoni serine/threonine protein kinase 0.0047 0.0156 0.0382
Onchocerca volvulus 0.0112 0.1498 0.166
Schistosoma mansoni protein kinase 0.015 0.2281 0.5564
Echinococcus granulosus protein kinase C gamma type 0.0049 0.0187 0.0457
Schistosoma mansoni peroxidasin 0.0112 0.1498 0.3653
Loa Loa (eye worm) AGC/NDR protein kinase 0.0047 0.0156 0.0156
Schistosoma mansoni serine/threonine protein kinase 0.0164 0.2566 0.626
Schistosoma mansoni protein kinase 0.015 0.2281 0.5564
Onchocerca volvulus 0.0476 0.9021 1
Loa Loa (eye worm) hypothetical protein 0.0112 0.1498 0.1498
Loa Loa (eye worm) animal heme peroxidase 0.0112 0.1498 0.1498
Onchocerca volvulus Peroxidase homolog 0.0112 0.1498 0.166
Entamoeba histolytica PH domain containing protein kinase, putative 0.0083 0.0898 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 48 uM Cytotoxic effect against GLC4 (human small cell lung carcinoma cell line) using the microculture tetrazolium (MTT) assay based on continuous incubation ChEMBL. 7783142

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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