Detailed information for compound 1771933

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 586.552 | Formula: C20H22N6O11S2
  • H donors: 7 H acceptors: 11 LogP: 0.71 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 4
  • SMILES: O=C1[C@@H](NC(=O)/C(=N\OC(C(=O)O)(C)C)/c2csc(n2)N)[C@H](N1S(=O)(=O)O)CNC(=O)c1cccc(c1O)O
  • InChi: 1S/C20H22N6O11S2/c1-20(2,18(32)33)37-25-12(9-7-38-19(21)23-9)16(30)24-13-10(26(17(13)31)39(34,35)36)6-22-15(29)8-4-3-5-11(27)14(8)28/h3-5,7,10,13,27-28H,6H2,1-2H3,(H2,21,23)(H,22,29)(H,24,30)(H,32,33)(H,34,35,36)/b25-12-/t10-,13+/m1/s1
  • InChiKey: PFGRDDJHEFMZLY-FEPJMKEXSA-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
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0211 0.2176 1
Entamoeba histolytica serine/threonine-protein kinase 3, putative 0.0211 0.2176 0.6514
Echinococcus granulosus serine threonine protein kinase 0.0313 0.334 0.334
Onchocerca volvulus 0.002 0 0.5
Echinococcus multilocularis leucine rich repeat serine:threonine protein 0.0481 0.5252 0.5252
Leishmania major protein kinase, putative 0.0211 0.2176 1
Plasmodium falciparum protein kinase, putative 0.0313 0.334 1
Trichomonas vaginalis STE family protein kinase 0.0211 0.2176 0.6514
Entamoeba histolytica protein kinase, putative 0.0044 0.0273 0.0817
Schistosoma mansoni serine/threonine protein kinase 0.0346 0.3714 0.4854
Brugia malayi Protein kinase domain containing protein 0.0346 0.3714 0.3714
Entamoeba histolytica protein kinase, putative 0.0313 0.334 1
Schistosoma mansoni serine/threonine protein kinase 0.0313 0.334 0.4366
Plasmodium vivax serine/threonine-specific protein kinase, putative 0.0313 0.334 1
Echinococcus multilocularis serine:threonine protein kinase Chk2 0.0044 0.0273 0.0273
Schistosoma mansoni serine/threonine protein kinase 0.0044 0.0273 0.0357
Echinococcus multilocularis serine:threonine protein kinase 3 0.0897 1 1
Echinococcus multilocularis myosin iiia 0.0211 0.2176 0.2176
Loa Loa (eye worm) STE/STE20/YSK protein kinase 0.0313 0.334 0.334
Trichomonas vaginalis STE family protein kinase 0.0313 0.334 1
Giardia lamblia Kinase, STE STE20 0.0211 0.2176 0.5
Echinococcus granulosus calcium:calmodulin dependent protein kinase I 0.0044 0.0273 0.0273
Brugia malayi Protein kinase domain containing protein 0.0481 0.5252 0.5252
Entamoeba histolytica serine/threonine protein kinase STE20, putative 0.0211 0.2176 0.6514
Trypanosoma brucei STE20-like serine/threonine-protein kinase 1, putative 0.0211 0.2176 1
Echinococcus granulosus serine:threonine protein kinase Chk2 0.0044 0.0273 0.0273
Onchocerca volvulus Mitochondrial Rho GTPase homolog 0.002 0 0.5
Schistosoma mansoni ste20-related kinase 0.0691 0.7651 1
Echinococcus granulosus leucine rich repeat serine:threonine protein 0.0484 0.5289 0.5289
Echinococcus multilocularis serine threonine protein kinase 0.0313 0.334 0.334
Echinococcus granulosus serine:threonine protein kinase 3 0.0897 1 1
Loa Loa (eye worm) TKL/LRRK protein kinase 0.0481 0.5252 0.5252
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0211 0.2176 1
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0346 0.3714 0.3714
Entamoeba histolytica protein kinase, putative 0.0044 0.0273 0.0817
Trichomonas vaginalis STE family protein kinase 0.0313 0.334 1
Echinococcus multilocularis calcium:calmodulin dependent protein kinase I 0.0044 0.0273 0.0273
Loa Loa (eye worm) STE/STE20/MST protein kinase 0.0897 1 1

Activities

No activities found for this compound.

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

No literature references available for this target.

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