Detailed information for compound 259287

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 382.413 | Formula: C20H22N4O4
  • H donors: 2 H acceptors: 2 LogP: 3.2 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(OC)cc(cc1OC)Cc1c(N)nc(nc1Oc1ccccc1)N
  • InChi: 1S/C20H22N4O4/c1-25-15-10-12(11-16(26-2)17(15)27-3)9-14-18(21)23-20(22)24-19(14)28-13-7-5-4-6-8-13/h4-8,10-11H,9H2,1-3H3,(H4,21,22,23,24)
  • InChiKey: AMVOHNNCORBORP-UHFFFAOYSA-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
Plasmodium falciparum thymidylate kinase 0.007 0.5 0.5
Toxoplasma gondii thymidylate kinase 0.007 0.5 0.5
Treponema pallidum thymidylate kinase (tmk) 0.007 0.5 0.5
Entamoeba histolytica Thymidylate kinase, putative 0.007 0.5 0.5
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.007 0.5 0.5
Trypanosoma cruzi thymidylate kinase, putative 0.007 0.5 0.5
Loa Loa (eye worm) thymidylate kinase 0.007 0.5 0.5
Trypanosoma cruzi thymidylate kinase, putative 0.007 0.5 0.5
Trypanosoma brucei thymidylate kinase, putative 0.007 0.5 0.5
Onchocerca volvulus Putative thymidylate kinase 0.007 0.5 0.5
Echinococcus multilocularis thymidylate kinase 0.007 0.5 0.5
Schistosoma mansoni hypothetical protein 0.007 0.5 0.5
Chlamydia trachomatis thymidylate kinase 0.007 0.5 0.5
Leishmania major thymidylate kinase-like protein 0.007 0.5 0.5
Trichomonas vaginalis thymidylate kinase, putative 0.007 0.5 0.5
Trypanosoma brucei thymidylate kinase, putative 0.007 0.5 0.5
Trichomonas vaginalis thymidylate kinase, putative 0.007 0.5 0.5
Mycobacterium ulcerans thymidylate kinase 0.007 0.5 0.5
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.007 0.5 0.5
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.007 0.5 0.5
Echinococcus granulosus thymidylate kinase 0.007 0.5 0.5
Giardia lamblia CDC8 0.007 0.5 0.5
Schistosoma mansoni thymidylate kinase 0.007 0.5 0.5
Schistosoma mansoni thymidylate kinase 0.007 0.5 0.5
Plasmodium vivax thymidylate kinase, putative 0.007 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
I50 (binding) > 4500000000000 M Inhibition against dihydrofolate reductase enzyme of Escherichia coli ChEMBL. 6991695
I50 (binding) > 4500000000000 M Inhibition against dihydrofolate reductase enzyme of rat liver ChEMBL. 6991695
IC50 (binding) > 0.000045 M Inhibition against dihydrofolate reductase enzyme of Escherichia coli ChEMBL. 6991695
IC50 (binding) > 0.000045 M Inhibition against dihydrofolate reductase enzyme of rat liver ChEMBL. 6991695
MIC (functional) > 500 ug ml-1 Tested for antibacterial activity against Streptococcus pyogenes CN10 ChEMBL. 6991695
MIC (functional) > 500 ug ml-1 Tested for antibacterial activity against Staphylococcus aureus CN491 ChEMBL. 6991695
MIC (functional) > 500 ug ml-1 Tested for antibacterial activity against Salmonella typhi CN512 ChEMBL. 6991695
MIC (functional) > 500 ug ml-1 Tested for antibacterial activity against E. coli CN314 ChEMBL. 6991695
MIC (functional) > 500 ug ml-1 Tested for antibacterial activity against Shigella dysentariae CN1513 ChEMBL. 6991695
MIC (functional) > 500 ug ml-1 Tested for antibacterial activity against Proteus vulgaris CN329 ChEMBL. 6991695
MIC (functional) > 500 ug ml-1 Tested for antibacterial activity against E. coli CN314 ChEMBL. 6991695

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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