Detailed information for compound 39691

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.299 | Formula: C17H17N2O8P
  • H donors: 4 H acceptors: 6 LogP: -0.95 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1CC(OC1COP(=O)(O)O)n1cc(C#Cc2ccccc2)c(=O)[nH]c1=O
  • InChi: 1S/C17H17N2O8P/c20-13-8-15(27-14(13)10-26-28(23,24)25)19-9-12(16(21)18-17(19)22)7-6-11-4-2-1-3-5-11/h1-5,9,13-15,20H,8,10H2,(H,18,21,22)(H2,23,24,25)
  • InChiKey: UFYBSUQIDINTAR-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
Onchocerca volvulus Fxna peptidase homolog 0.0594 0.1377 0.1129
Trichomonas vaginalis conserved hypothetical protein 0.0594 0.1377 0.5
Loa Loa (eye worm) hypothetical protein 0.0594 0.1377 0.1129
Trypanosoma cruzi glutaminyl cyclase, putative 0.0594 0.1377 1
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0594 0.1377 0.1129
Onchocerca volvulus Fxna peptidase homolog 0.0594 0.1377 0.1129
Onchocerca volvulus Glutaminyl cyclase homolog 0.3735 1 1
Loa Loa (eye worm) hypothetical protein 0.0594 0.1377 0.1129
Loa Loa (eye worm) hypothetical protein 0.3735 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0594 0.1377 0.5
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.3735 1 1
Schistosoma mansoni nicalin (M28 family) 0.0594 0.1377 0.1129
Leishmania major glutaminyl cyclase, putative 0.0594 0.1377 1
Brugia malayi FXNA 0.0594 0.1377 0.1129
Mycobacterium ulcerans hypothetical protein 0.0594 0.1377 1
Echinococcus granulosus glutamate NMDA receptor subunit 0.022 0.0349 0.0349
Schistosoma mansoni glutamate receptor NMDA 0.022 0.0349 0.0072
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0594 0.1377 1
Brugia malayi leucyl aminopeptidase 0.0594 0.1377 0.1129
Onchocerca volvulus Fxna peptidase homolog 0.0594 0.1377 0.1129
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0594 0.1377 0.1129
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.3735 1 1
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.3735 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0195 0.0279 0.5
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0594 0.1377 0.1377
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0594 0.1377 0.1377
Toxoplasma gondii peptidase, M28 family protein 0.0594 0.1377 1
Echinococcus multilocularis thymidylate synthase 0.0195 0.0279 0.0279
Loa Loa (eye worm) leucyl aminopeptidase 0.0594 0.1377 0.1129
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0594 0.1377 0.1377
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0195 0.0279 0.5
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.022 0.0349 0.0349
Trypanosoma cruzi glutaminyl cyclase, putative 0.0594 0.1377 1
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0594 0.1377 0.5
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0594 0.1377 0.1377
Schistosoma mansoni Fxna peptidase (M28 family) 0.0594 0.1377 0.1129
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0594 0.1377 0.1377
Echinococcus granulosus thymidylate synthase 0.0195 0.0279 0.0279
Leishmania major hypothetical protein, conserved 0.0594 0.1377 1
Loa Loa (eye worm) hypothetical protein 0.0594 0.1377 0.1129
Mycobacterium tuberculosis Conserved protein 0.0594 0.1377 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0195 0.0279 0.5
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0594 0.1377 1
Trichomonas vaginalis conserved hypothetical protein 0.0594 0.1377 0.5
Toxoplasma gondii hypothetical protein 0.0594 0.1377 1
Trypanosoma brucei glutaminyl cyclase, putative 0.0594 0.1377 1
Onchocerca volvulus 0.0594 0.1377 0.1129
Brugia malayi nicalin 0.0594 0.1377 0.1129
Loa Loa (eye worm) hypothetical protein 0.0594 0.1377 0.1129

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2 uM The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei ChEMBL. 6796687

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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