Detailed information for compound 1847846

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: O[C@H]1C[C@@H](O[C@@H]1COP(=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)/t13-,14+,15+/m0/s1
  • InChiKey: UFYBSUQIDINTAR-RRFJBIMHSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Lactobacillus casei Thymidylate synthase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus multilocularis thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Babesia bovis dihydrofolate reductase/thymidilate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium yoelii thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Cryptosporidium hominis chain A, crystal structure of Dhfr Get druggable targets OG5_127385 All targets in OG5_127385
Onchocerca volvulus Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania infantum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania donovani dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania major dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus granulosus thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum ko:K00560 thymidylate synthase [EC2.1.1.45], putative Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium ulcerans thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127385 All targets in OG5_127385
Loa Loa (eye worm) thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385

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
Leishmania major glutaminyl cyclase, putative 0.0594 0.1377 1
Schistosoma mansoni nicalin (M28 family) 0.0594 0.1377 0.1129
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.3735 1 1
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0594 0.1377 0.1129
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.3735 1 1
Brugia malayi leucyl aminopeptidase 0.0594 0.1377 0.1129
Onchocerca volvulus Fxna peptidase homolog 0.0594 0.1377 0.1129
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0594 0.1377 1
Echinococcus granulosus glutamate NMDA receptor subunit 0.022 0.0349 0.0349
Mycobacterium ulcerans hypothetical protein 0.0594 0.1377 1
Schistosoma mansoni glutamate receptor NMDA 0.022 0.0349 0.0072
Brugia malayi FXNA 0.0594 0.1377 0.1129
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0594 0.1377 0.1377
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
Loa Loa (eye worm) leucyl aminopeptidase 0.0594 0.1377 0.1129
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0195 0.0279 0.5
Echinococcus multilocularis thymidylate synthase 0.0195 0.0279 0.0279
Toxoplasma gondii peptidase, M28 family protein 0.0594 0.1377 1
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0594 0.1377 0.1377
Loa Loa (eye worm) hypothetical protein 0.0594 0.1377 0.1129
Trichomonas vaginalis conserved hypothetical protein 0.0594 0.1377 0.5
Onchocerca volvulus Fxna peptidase homolog 0.0594 0.1377 0.1129
Onchocerca volvulus Fxna peptidase homolog 0.0594 0.1377 0.1129
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0594 0.1377 0.1129
Trypanosoma cruzi glutaminyl cyclase, putative 0.0594 0.1377 1
Trichomonas vaginalis conserved hypothetical protein 0.0594 0.1377 0.5
Loa Loa (eye worm) hypothetical protein 0.3735 1 1
Loa Loa (eye worm) hypothetical protein 0.0594 0.1377 0.1129
Onchocerca volvulus Glutaminyl cyclase homolog 0.3735 1 1
Mycobacterium tuberculosis Conserved protein 0.0594 0.1377 1
Loa Loa (eye worm) hypothetical protein 0.0594 0.1377 0.1129
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0195 0.0279 0.5
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0594 0.1377 1
Trypanosoma brucei glutaminyl cyclase, putative 0.0594 0.1377 1
Onchocerca volvulus 0.0594 0.1377 0.1129
Toxoplasma gondii hypothetical protein 0.0594 0.1377 1
Trichomonas vaginalis conserved hypothetical protein 0.0594 0.1377 0.5
Loa Loa (eye worm) hypothetical protein 0.0594 0.1377 0.1129
Brugia malayi nicalin 0.0594 0.1377 0.1129
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 glutamate (NMDA) receptor subunit 0.022 0.0349 0.0349
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0594 0.1377 0.1377
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0594 0.1377 0.1377
Schistosoma mansoni Fxna peptidase (M28 family) 0.0594 0.1377 0.1129
Leishmania major hypothetical protein, conserved 0.0594 0.1377 1
Echinococcus granulosus thymidylate synthase 0.0195 0.0279 0.0279

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.