Detailed information for compound 916859

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.452 | Formula: C22H16N4O4S
  • H donors: 2 H acceptors: 5 LogP: 6.08 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)/C(=N\Nc1scc(n1)c1ccc2c(c1)cccc2)/Cc1ccccc1[N+](=O)[O-]
  • InChi: 1S/C22H16N4O4S/c27-21(28)18(12-17-7-3-4-8-20(17)26(29)30)24-25-22-23-19(13-31-22)16-10-9-14-5-1-2-6-15(14)11-16/h1-11,13H,12H2,(H,23,25)(H,27,28)/b24-18-
  • InChiKey: MWYBZEVDXGIDDC-MOHJPFBDSA-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
Entamoeba histolytica Thymidylate kinase, putative 0.0146 0.023 0.2903
Trypanosoma brucei deoxyuridine triphosphatase, putative 0.035 0.1237 0.103
Schistosoma mansoni hypothetical protein 0.0146 0.023 0.0216
Echinococcus multilocularis Niemann Pick C1 protein 0.0151 0.0256 0.0289
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.2127 1 1
Schistosoma mansoni thymidylate kinase 0.0146 0.023 0.0216
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYX (TS) (TSase) 0.1946 0.9108 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1891 0.8836 0.9693
Echinococcus granulosus Niemann Pick C1 protein 0.0106 0.0032 0.0036
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.2127 1 1
Loa Loa (eye worm) thymidylate synthase 0.1891 0.8836 1
Chlamydia trachomatis dihydrofolate reductase 0.0444 0.17 1
Brugia malayi thymidylate synthase 0.1891 0.8836 1
Giardia lamblia Thymidine kinase 0.0244 0.0714 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0444 0.17 0.1656
Mycobacterium ulcerans FAD-dependent thymidylate synthase 0.1946 0.9108 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0899 0.3946 0.3804
Entamoeba histolytica thymidine kinase, putative 0.0244 0.0714 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0444 0.17 0.1656
Loa Loa (eye worm) thymidylate kinase 0.0146 0.023 0.0225
Schistosoma mansoni dihydrofolate reductase 0.0444 0.17 0.1887
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.035 0.1237 0.103
Mycobacterium ulcerans thymidylate synthase 0.1891 0.8836 0.9693
Schistosoma mansoni thymidylate kinase 0.0146 0.023 0.0216
Echinococcus granulosus thymidylate synthase 0.1891 0.8836 1
Brugia malayi Dihydrofolate reductase 0.0444 0.17 0.1895
Mycobacterium tuberculosis Probable thymidylate synthase ThyX (ts) (TSase) 0.1946 0.9108 1
Treponema pallidum thymidylate kinase (tmk) 0.0146 0.023 0.5
Brugia malayi dihydrofolate reductase family protein 0.0444 0.17 0.1895
Echinococcus granulosus Niemann Pick C1 protein 0.0151 0.0256 0.0289
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0146 0.023 0.5
Brugia malayi hypothetical protein 0.0899 0.3946 0.4446
Echinococcus multilocularis dihydrofolate reductase 0.0444 0.17 0.1924
Loa Loa (eye worm) dihydrofolate reductase 0.0444 0.17 0.1895
Trichomonas vaginalis thymidine kinase, putative 0.0244 0.0714 0.1303
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0444 0.17 0.1656
Trichomonas vaginalis thymidine kinase, putative 0.0244 0.0714 0.1303
Leishmania major deoxyuridine triphosphatase, putative,dUTP diphosphatase 0.035 0.1237 0.103
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1891 0.8836 0.9693
Leishmania major thymidine kinase, putative 0.0244 0.0714 0.0496
Trichomonas vaginalis conserved hypothetical protein 0.0899 0.3946 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.2127 1 1
Onchocerca volvulus 0.1891 0.8836 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.2127 1 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0106 0.0032 0.0036
Trypanosoma cruzi thymidine kinase, putative 0.0244 0.0714 0.0496
Echinococcus granulosus thymidylate kinase 0.0146 0.023 0.026
Mycobacterium tuberculosis Hypothetical protein 0.0899 0.3946 0.4186
Echinococcus multilocularis thymidylate kinase 0.0146 0.023 0.026
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.2127 1 1
Trypanosoma brucei thymidine kinase 0.0244 0.0714 0.0496
Echinococcus multilocularis thymidylate synthase 0.1891 0.8836 1
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.035 0.1237 0.103
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1891 0.8836 1
Trypanosoma cruzi thymidine kinase, putative 0.0244 0.0714 0.0496
Trichomonas vaginalis thymidine kinase, putative 0.0244 0.0714 0.1303
Brugia malayi thymidylate kinase 0.0146 0.023 0.0225
Echinococcus granulosus dihydrofolate reductase 0.0444 0.17 0.1924

Activities

Activity type Activity value Assay description Source Reference
Ratio IC50 (binding) = 0.9 Competitive binding affinity to human full length recombinant GST-tagged eIF4E expressed in Escherichia coli BL21(DE3) assessed as inhibition of eIF4E/eIF4G interaction by fluorescence polarization assay relative to parent compound ChEMBL. 24675136

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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