Detailed information for compound 1639107

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1176.36 | Formula: C59H69N9O13S2
  • H donors: 5 H acceptors: 10 LogP: 4.91 Rotable bonds: 30
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN1c2ccc(cc2C(/C/1=C\C=C\C=C\C1=[N+](CCCCCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc2nc3ccccc3n3c2nn(c3=O)c2ccc(cc2)OC)c2c(C1(C)C)ccc(c2)S(=O)(=O)[O-])(C)C)S(=O)(=O)O
  • InChi: 1S/C59H69N9O13S2/c1-7-65-47-28-26-42(82(73,74)75)38-45(47)59(4,5)50(65)18-10-8-11-19-51-58(2,3)44-27-25-43(83(76,77)78)39-49(44)66(51)33-15-9-12-20-52(69)60-31-34-80-36-37-81-35-32-61-53(70)29-30-54(71)63-55-56-64-68(40-21-23-41(79-6)24-22-40)57(72)67(56)48-17-14-13-16-46(48)62-55/h8,10-11,13-14,16-19,21-28,38-39H,7,9,12,15,20,29-37H2,1-6H3,(H4-,60,61,62,63,69,70,71,73,74,75,76,77,78)
  • InChiKey: HCXPCPSUEGMFJQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adenosine A3 receptor Starlite/ChEMBL References

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 c iota type 0.1373 0.2775 0.4292
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.1373 0.2775 0.2775
Echinococcus multilocularis serine:threonine protein kinase 38 0.1373 0.2775 0.4292
Brugia malayi Protein kinase domain containing protein 0.1373 0.2775 0.2775
Trichomonas vaginalis AGC family protein kinase 0.4119 1 1
Toxoplasma gondii AGC kinase 0.4006 0.9703 0.5
Trichomonas vaginalis AGC family protein kinase 0.4119 1 1
Echinococcus granulosus protein kinase c iota type 0.1373 0.2775 0.4292
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.2663 0.6169 0.5
Trichomonas vaginalis AGC family protein kinase 0.4119 1 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.2776 0.6466 1
Trichomonas vaginalis AGC family protein kinase 0.4119 1 1
Giardia lamblia Kinase, AGC PKA 0.2663 0.6169 0.5
Loa Loa (eye worm) AGC/PKN protein kinase 0.1373 0.2775 0.2775
Schistosoma mansoni serine/threonine-protein kinase 0.2776 0.6466 1
Echinococcus granulosus nervana 2 0.2632 0.6088 0.9416
Echinococcus granulosus serine/threonine protein kinase 0.2776 0.6466 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.4006 0.9703 0.9703
Echinococcus multilocularis serine threonine protein kinase 0.1373 0.2775 0.4292
Brugia malayi protein kinase C II. 0.1373 0.2775 0.2775
Echinococcus multilocularis Protein kinase C, brain isozyme 0.1373 0.2775 0.4292
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.2663 0.6169 0.5
Echinococcus granulosus Protein kinase C brain isozyme 0.1373 0.2775 0.4292
Echinococcus multilocularis serine:threonine protein kinase N2 0.1373 0.2775 0.4292
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.1373 0.2775 0.4292
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.2663 0.6169 0.954
Echinococcus granulosus serine threonine protein kinase nrc 0.2663 0.6169 0.954
Loa Loa (eye worm) AGC/AKT protein kinase 0.4119 1 1
Echinococcus multilocularis nervana 2 0.2632 0.6088 0.9416
Entamoeba histolytica PH domain containing protein kinase, putative 0.2776 0.6466 0.5109
Entamoeba histolytica protein kinase, putative 0.4006 0.9703 0.9589
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.1373 0.2775 0.4292
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.2632 0.6088 0.9416
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0319 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.1373 0.2775 0.011
Trichomonas vaginalis AGC family protein kinase 0.4119 1 1
Entamoeba histolytica protein kinase, putative 0.4119 1 1
Brugia malayi Hr1 repeat family protein 0.1373 0.2775 0.2775
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.1373 0.2775 0.2775
Brugia malayi Protein kinase domain containing protein 0.1373 0.2775 0.2775
Echinococcus granulosus nervana 2 0.2632 0.6088 0.9416
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.1373 0.2775 0.4292
Entamoeba histolytica PH domain containing protein kinase, putative 0.2776 0.6466 0.5109
Brugia malayi p70 ribosomal S6 kinase beta 0.4006 0.9703 0.9703
Echinococcus multilocularis serine:threonine protein kinase N2 0.1373 0.2775 0.4292
Echinococcus multilocularis rac serine:threonine kinase 0.2776 0.6466 1
Echinococcus multilocularis Glutaredoxin protein 5 0.2632 0.6088 0.9416
Trypanosoma brucei rac serine-threonine kinase, putative 0.4119 1 1
Echinococcus multilocularis protein kinase c epsilon type 0.1373 0.2775 0.4292
Trichomonas vaginalis AGC family protein kinase 0.4119 1 1
Loa Loa (eye worm) hypothetical protein 0.1373 0.2775 0.2775
Entamoeba histolytica protein kinase 2, putative 0.2663 0.6169 0.4697
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.1373 0.2775 0.4292
Echinococcus granulosus serine:threonine protein kinase N2 0.1373 0.2775 0.4292
Trichomonas vaginalis AGC family protein kinase 0.1373 0.2775 0.011
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.1373 0.2775 0.2775
Echinococcus granulosus protein kinase C gamma type 0.1373 0.2775 0.4292
Loa Loa (eye worm) AGC/NDR protein kinase 0.1373 0.2775 0.2775
Trichomonas vaginalis AGC family protein kinase 0.1373 0.2775 0.011
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.1373 0.2775 0.4292
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.2663 0.6169 0.954
Entamoeba histolytica protein kinase, putative 0.4119 1 1
Echinococcus granulosus protein kinase c epsilon type 0.1373 0.2775 0.4292
Trypanosoma cruzi Protein kinase B 0.2776 0.6466 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.2663 0.6169 0.954
Echinococcus multilocularis nervana 2 0.2632 0.6088 0.9416
Echinococcus granulosus NDR protein kinase 0.1373 0.2775 0.4292
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.2632 0.6088 0.9416
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.1373 0.2775 0.2775
Schistosoma mansoni serine/threonine-protein kinase 0.2776 0.6466 1
Trichomonas vaginalis AGC family protein kinase 0.4119 1 1
Echinococcus granulosus Glutaredoxin protein 5 0.2632 0.6088 0.9416
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.1373 0.2775 0.4292
Trichomonas vaginalis AGC family protein kinase 0.1486 0.3073 0.0517

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 6.83 Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene transcription by measuring intracellular cAMP level after 5 hrs ChEMBL. 22277057

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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