Detailed information for compound 404762

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1483.6 | Formula: C65H110N8O30
  • H donors: 20 H acceptors: 20 LogP: -7.9 Rotable bonds: 62
    Rule of 5 violations (Lipinski): 4
  • SMILES: OCC1OC(OCCCCC(=O)NCCCNC(=O)CCOCC(NC(=O)CNC(=O)OCc2ccccc2)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)[C@H](C(C2O)O)O)COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)[C@H](C(C2O)O)O)C(C([C@@H]1O)O)O
  • InChi: 1S/C65H110N8O30/c74-34-42-52(84)55(87)58(90)61(101-42)97-27-7-4-15-45(77)66-21-10-24-69-48(80)18-30-94-38-65(73-51(83)33-72-64(93)100-37-41-13-2-1-3-14-41,39-95-31-19-49(81)70-25-11-22-67-46(78)16-5-8-28-98-62-59(91)56(88)53(85)43(35-75)102-62)40-96-32-20-50(82)71-26-12-23-68-47(79)17-6-9-29-99-63-60(92)57(89)54(86)44(36-76)103-63/h1-3,13-14,42-44,52-63,74-76,84-92H,4-12,15-40H2,(H,66,77)(H,67,78)(H,68,79)(H,69,80)(H,70,81)(H,71,82)(H,72,93)(H,73,83)/t42?,43?,44?,52-,53-,54-,55?,56?,57?,58?,59?,60?,61?,62?,63?,65?/m1/s1
  • InChiKey: QHUCVGSGKQHADW-YEXWSEKYSA-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
Schistosoma mansoni serine/threonine-protein kinase 0.6564 0.6622 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.6297 0.6338 0.9195
Trichomonas vaginalis AGC family protein kinase 0.3246 0.3094 0.3094
Trypanosoma cruzi Protein kinase B 0.6564 0.6622 1
Trichomonas vaginalis AGC family protein kinase 0.9741 1 1
Trichomonas vaginalis AGC family protein kinase 0.3246 0.3094 0.3094
Trypanosoma cruzi rac serine-threonine kinase, putative 0.6297 0.6338 0.9571
Entamoeba histolytica protein kinase, putative 0.9741 1 1
Giardia lamblia Kinase, AGC PKA 0.6297 0.6338 0.5
Toxoplasma gondii AGC kinase 0.9474 0.9716 1
Entamoeba histolytica protein kinase, putative 0.9741 1 1
Leishmania major folate/biopterin transporter, putative 0.0337 0 0.5
Trypanosoma brucei rac serine-threonine kinase, putative 0.9741 1 1
Trichomonas vaginalis AGC family protein kinase 0.9741 1 1
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.3176 0.3019 0.3019
Trichomonas vaginalis AGC family protein kinase 0.9741 1 1
Leishmania major protein kinase, putative 0.0337 0 0.5
Echinococcus multilocularis Glutaredoxin protein 5 0.6227 0.6264 0.8984
Leishmania major serine/threonine-protein kinase a, putative 0.0337 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.9741 1 1
Echinococcus granulosus serine threonine protein kinase nrc 0.6297 0.6338 0.9195
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.9474 0.9716 0.9589
Leishmania major protein kinase, putative,serine/threonine protein kinase, putative 0.0337 0 0.5
Entamoeba histolytica PH domain containing protein kinase, putative 0.6564 0.6622 0.6622
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.6227 0.6264 0.8984
Trichomonas vaginalis AGC family protein kinase 0.9741 1 1
Echinococcus granulosus serine/threonine protein kinase 0.6564 0.6622 1
Echinococcus granulosus Glutaredoxin protein 5 0.6227 0.6264 0.8984
Trichomonas vaginalis AGC family protein kinase 0.3246 0.3094 0.3094
Echinococcus multilocularis nervana 2 0.6227 0.6264 0.8984
Entamoeba histolytica protein kinase, putative 0.9474 0.9716 0.9716
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.6297 0.6338 1
Echinococcus granulosus nervana 2 0.6227 0.6264 0.8984
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.6297 0.6338 1
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.6297 0.6338 0.9195
Echinococcus multilocularis rac serine:threonine kinase 0.6564 0.6622 1
Entamoeba histolytica protein kinase 2, putative 0.6297 0.6338 0.6338
Leishmania major protein kinase, putative 0.0337 0 0.5
Leishmania major rac serine-threonine kinase, putative,protein kinase, putative 0.0337 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.3514 0.3378 0.3378
Schistosoma mansoni serine/threonine-protein kinase 0.6564 0.6622 1
Entamoeba histolytica protein kinase, putative 0.3246 0.3094 0.3094
Brugia malayi p70 ribosomal S6 kinase beta 0.9474 0.9716 0.9589
Echinococcus multilocularis nervana 2 0.6227 0.6264 0.8984
Entamoeba histolytica PH domain containing protein kinase, putative 0.6564 0.6622 0.6622
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.6227 0.6264 0.8984
Trichomonas vaginalis AGC family protein kinase 0.9741 1 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.6564 0.6622 1
Echinococcus granulosus nervana 2 0.6227 0.6264 0.8984
Loa Loa (eye worm) AGC/AKT protein kinase 0.9741 1 1
Trichomonas vaginalis AGC family protein kinase 0.9741 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 93 nM Affinity of the compound tested by in vitro competition assay of [125I]-ASOR binding to parenchymal rat liver cells ChEMBL. 10052968
Log Ki (binding) = 7.03 Affinity of the compound tested by in vitro competition assay of [125I]-ASOR binding to parenchymal rat liver cells ChEMBL. 10052968

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

1 literature reference was collected for this gene.

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