Detailed information for compound 56428

Basic information

Technical information
  • TDR Targets ID: 56428
  • Name: 3-N,5-N-bis[2-(acridin-9-ylamino)ethyl]-1-met hylpyrazole-3,5-dicarboxamide
  • MW: 608.692 | Formula: C36H32N8O2
  • H donors: 4 H acceptors: 5 LogP: 6.03 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1nn(c(c1)C(=O)NCCNc1c2ccccc2nc2c1cccc2)C)NCCNc1c2ccccc2nc2c1cccc2
  • InChi: 1S/C36H32N8O2/c1-44-32(36(46)40-21-19-38-34-25-12-4-8-16-29(25)42-30-17-9-5-13-26(30)34)22-31(43-44)35(45)39-20-18-37-33-23-10-2-6-14-27(23)41-28-15-7-3-11-24(28)33/h2-17,22H,18-21H2,1H3,(H,37,41)(H,38,42)(H,39,45)(H,40,46)
  • InChiKey: OAGZKYZTWQSVSY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N3,N5-bis[2-(acridin-9-ylamino)ethyl]-1-methyl-pyrazole-3,5-dicarboxamide
  • N3,N5-bis[2-(9-acridinylamino)ethyl]-1-methylpyrazole-3,5-dicarboxamide
  • N,N'-bis[2-(acridin-9-ylamino)ethyl]-1-methyl-pyrazole-3,5-dicarboxamide
  • N,N'-bis[2-(acridin-9-ylamino)ethyl]-1-methylpyrazole-3,5-dicarboxamide
  • N,N'-bis[2-(9-acridinylamino)ethyl]-1-methylpyrazole-3,5-dicarboxamide
  • 94731-75-6
  • N,N'-Bis(2-(9-acridinylamino)ethyl)-1-methyl-1H-pyrazole-3,5-dicarboxamide
  • 1H-Pyrazole-3,5-dicarboxamide, N,N'-bis(2-(9-acridinylamino)ethyl)-1-methyl-

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
Loa Loa (eye worm) thymidylate synthase 0.0109 0 0.5
Mycobacterium ulcerans thymidylate synthase 0.0109 0 0.5
Leishmania major thymidine kinase, putative 0.0796 0.628 1
Echinococcus granulosus thymidylate synthase 0.0109 0 0.5
Trypanosoma cruzi thymidine kinase, putative 0.0796 0.628 1
Trichomonas vaginalis thymidine kinase, putative 0.0796 0.628 0.5
Brugia malayi thymidylate synthase 0.0109 0 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0109 0 0.5
Trypanosoma cruzi thymidine kinase, putative 0.0796 0.628 1
Trichomonas vaginalis thymidine kinase, putative 0.0796 0.628 0.5
Entamoeba histolytica thymidine kinase, putative 0.0796 0.628 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0154 0.0407 0.5
Echinococcus multilocularis thymidylate synthase 0.0109 0 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0109 0 0.5
Onchocerca volvulus 0.0109 0 0.5
Trypanosoma brucei thymidine kinase 0.0796 0.628 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0154 0.0407 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0154 0.0407 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0109 0 0.5
Trichomonas vaginalis thymidine kinase, putative 0.0796 0.628 0.5

Activities

Activity type Activity value Assay description Source Reference
C50 (binding) = 0.11 nM Inhibitory concentration against ethidium bromide binding to DNA ChEMBL. 4067986
C50 (binding) = 0.14 nM Inhibitory concentration against ethidium bromide binding to DNA ChEMBL. 4067986
ID50 (functional) = 13 nM In vitro inhibitory dose that reduces L1210 cell line by 50% when added for a period of 70h ChEMBL. 4067986
ID50 (functional) = 13 nM In vitro inhibitory dose that reduces L1210 cell line by 50% when added for a period of 70h ChEMBL. 4067986
ILS (functional) = 46 % The % increase in lifespan of treated animals over that of control group of animals injected with tumor alone ChEMBL. 4067986
ILS (functional) = 46 % The % increase in lifespan of treated animals over that of control group of animals injected with tumor alone ChEMBL. 4067986
OD (functional) = 20 mg kg-1 Highest nontoxic optimal dose administered intraperitoneally after inoculation of P388 leukemia cells ChEMBL. 4067986
OD (functional) = 20 mg kg-1 Highest nontoxic optimal dose administered intraperitoneally after inoculation of P388 leukemia cells ChEMBL. 4067986
Rm = -0.3 Lipophilicity (Rm) ChEMBL. 4067986

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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