Detailed information for compound 522944

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 566.609 | Formula: C34H26N6O3
  • H donors: 2 H acceptors: 5 LogP: 5.94 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1c(nn(c1C)c1ccccc1)C(=O)Nc1ccccc1)c1cn(nc1C(=O)Nc1ccccc1)c1ccccc1
  • InChi: 1S/C34H26N6O3/c1-23-29(31(34(43)36-25-16-8-3-9-17-25)38-40(23)27-20-12-5-13-21-27)32(41)28-22-39(26-18-10-4-11-19-26)37-30(28)33(42)35-24-14-6-2-7-15-24/h2-22H,1H3,(H,35,42)(H,36,43)
  • InChiKey: NQACGEHQTVNJIG-UHFFFAOYSA-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 multilocularis calcium:calmodulin dependent protein kinase type 0.0047 0.0271 0.0006
Echinococcus multilocularis kinesin family 1 0.1715 1 1
Toxoplasma gondii calcium-dependent protein kinase CDPK2A 0.0047 0.0271 0.2093
Toxoplasma gondii calcium-dependent protein kinase CDPK3 0.0047 0.0271 0.2093
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0047 0.0271 0.0006
Plasmodium falciparum kinesin-5 0.0223 0.1294 1
Brugia malayi Kinesin motor domain containing protein 0.0223 0.1294 1
Trypanosoma cruzi CAMK/CAMKL family protein kinase, putative 0.0001 0 0.5
Plasmodium vivax kinesin-5 0.0223 0.1294 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 1 0.0047 0.0271 0.0006
Leishmania major protein kinase, putative 0.0047 0.0271 1
Trypanosoma cruzi CAMK/CAMKL family protein kinase, putative 0.0001 0 0.5
Toxoplasma gondii calcium-dependent protein kinase CDPK2B 0.0047 0.0271 0.2093
Trichomonas vaginalis CAMK family protein kinase 0.0047 0.0271 0.5
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0047 0.0271 0.0006
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0047 0.0271 0.0006
Entamoeba histolytica kinesin, putative 0.0223 0.1294 1
Giardia lamblia Kinesin-5 0.0223 0.1294 0.5
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0047 0.0271 0.0006
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0047 0.0271 0.0006
Trypanosoma brucei calcium/calmodulin-dependent protein kinase, putative 0.0047 0.0271 1
Toxoplasma gondii kinesin motor domain-containing protein 0.0223 0.1294 1
Loa Loa (eye worm) kinesin-like protein KLP2 0.0223 0.1294 1
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0047 0.0271 0.0006
Schistosoma mansoni hypothetical protein 0.1492 0.87 1
Schistosoma mansoni kinesin eg-5 0.0223 0.1294 0.1214

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 5 % Antitumor activity against mouse Ehrlich ascites carcinoma cells at 25 ug/ml relative to doxorubicin after 2 hrs ChEMBL. 17962022
Activity (functional) = 5 % Antitumor activity against mouse Ehrlich ascites carcinoma cells at 25 ug/ml relative to doxorubicin after 2 hrs ChEMBL. 17962022
Activity (functional) = 20 % Antitumor activity against mouse Ehrlich ascites carcinoma cells at 50 ug/ml relative to doxorubicin after 2 hrs ChEMBL. 17962022
Activity (functional) = 20 % Antitumor activity against mouse Ehrlich ascites carcinoma cells at 50 ug/ml relative to doxorubicin after 2 hrs ChEMBL. 17962022
Activity (functional) = 35 % Antitumor activity against mouse Ehrlich ascites carcinoma cells at 100 ug/ml relative to doxorubicin after 2 hrs ChEMBL. 17962022
Activity (functional) = 35 % Antitumor activity against mouse Ehrlich ascites carcinoma cells at 100 ug/ml relative to doxorubicin after 2 hrs ChEMBL. 17962022
IC50 (functional) = 70 ug ml-1 Antitumor activity against mouse Ehrlich ascites carcinoma cells ChEMBL. 17962022
IC50 (functional) = 70 ug ml-1 Antitumor activity against mouse Ehrlich ascites carcinoma cells ChEMBL. 17962022

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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