Detailed information for compound 334263

Basic information

Technical information
  • TDR Targets ID: 334263
  • Name: 4-[4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl ]phenyl]butanoic acid
  • MW: 367.195 | Formula: C15H15BrN2O4
  • H donors: 2 H acceptors: 4 LogP: 1.72 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCCc1ccc(cc1)Cn1cc(Br)c(=O)[nH]c1=O
  • InChi: 1S/C15H15BrN2O4/c16-12-9-18(15(22)17-14(12)21)8-11-6-4-10(5-7-11)2-1-3-13(19)20/h4-7,9H,1-3,8H2,(H,19,20)(H,17,21,22)
  • InChiKey: ZFEWLYYEONBBQQ-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[4-[(5-bromo-2,4-dioxo-pyrimidin-1-yl)methyl]phenyl]butanoic acid
  • 4-[4-[(5-bromo-2,4-dioxo-1-pyrimidinyl)methyl]phenyl]butanoic acid
  • 4-[4-[(5-bromo-2,4-diketo-pyrimidin-1-yl)methyl]phenyl]butyric acid
  • AIDS-231743
  • AIDS231743
  • Benzenebutanoic acid, 4-[(5-bromo-3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)methyl]-

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Putative thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Schistosoma mansoni thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Plasmodium berghei thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Leishmania donovani thymidylate kinase-like protein Get druggable targets OG5_126920 All targets in OG5_126920
Schistosoma japonicum ko:K00943 dTMP kinase [EC2.7.4.9], putative Get druggable targets OG5_126920 All targets in OG5_126920
Entamoeba histolytica Thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Plasmodium yoelii Thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Chlamydia trachomatis thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Leishmania major thymidylate kinase-like protein Get druggable targets OG5_126920 All targets in OG5_126920
Schistosoma mansoni hypothetical protein Get druggable targets OG5_126920 All targets in OG5_126920
Loa Loa (eye worm) thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Cryptosporidium hominis thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Schistosoma mansoni thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Toxoplasma gondii thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma brucei thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Leishmania mexicana thymidylate kinase-like protein Get druggable targets OG5_126920 All targets in OG5_126920
Trichomonas vaginalis thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma cruzi thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma congolense thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Cryptosporidium parvum thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma brucei gambiense thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Treponema pallidum thymidylate kinase (tmk) Get druggable targets OG5_126920 All targets in OG5_126920
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma congolense thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Neospora caninum Thymidylate kinase, related Get druggable targets OG5_126920 All targets in OG5_126920
Babesia bovis thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Candida albicans Thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Plasmodium falciparum thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Mycobacterium ulcerans thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Theileria parva thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Echinococcus granulosus thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Candida albicans Thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Wolbachia endosymbiont of Brugia malayi thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Leishmania infantum thymidylate kinase-like protein Get druggable targets OG5_126920 All targets in OG5_126920
Schistosoma japonicum Thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Echinococcus multilocularis thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Plasmodium knowlesi thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Trichomonas vaginalis thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) Get druggable targets OG5_126920 All targets in OG5_126920
Plasmodium vivax thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Giardia lamblia CDC8 Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma brucei thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma cruzi thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Brugia malayi thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Leishmania braziliensis thymidylate kinase-like protein Get druggable targets OG5_126920 All targets in OG5_126920

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
Echinococcus granulosus glutamate receptor 4 0.0045 0.3002 0.3002
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0032 0.0832 0.0832
Echinococcus multilocularis thymidylate kinase 0.0087 1 1
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0087 1 0.5
Loa Loa (eye worm) thymidylate kinase 0.0087 1 1
Trypanosoma cruzi thymidylate kinase, putative 0.0087 1 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.3002 0.3002
Toxoplasma gondii thymidylate kinase 0.0087 1 0.5
Echinococcus multilocularis glutamate receptor 2 0.0076 0.8222 0.8222
Echinococcus granulosus glutamate receptor 2 0.0076 0.8222 0.8222
Mycobacterium ulcerans thymidylate kinase 0.0087 1 0.5
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0087 1 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0032 0.0832 0.0832
Treponema pallidum thymidylate kinase (tmk) 0.0087 1 0.5
Trypanosoma brucei thymidylate kinase, putative 0.0087 1 0.5
Entamoeba histolytica Thymidylate kinase, putative 0.0087 1 0.5
Echinococcus granulosus glutamate receptor 2 0.0066 0.6598 0.6598
Chlamydia trachomatis thymidylate kinase 0.0087 1 0.5
Leishmania major thymidylate kinase-like protein 0.0087 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0032 0.0832 0.0832
Trypanosoma cruzi thymidylate kinase, putative 0.0087 1 1
Echinococcus multilocularis glutamate receptor 4 0.0045 0.3002 0.3002
Echinococcus granulosus glutamate receptor subunit protein glur 0.0054 0.4626 0.4626
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0087 1 0.5
Trypanosoma brucei thymidylate kinase, putative 0.0087 1 0.5
Echinococcus granulosus glutamate receptor 1 0.0045 0.3002 0.3002
Loa Loa (eye worm) hypothetical protein 0.0045 0.3002 0.3002
Loa Loa (eye worm) hypothetical protein 0.0045 0.3002 0.3002
Schistosoma mansoni thymidylate kinase 0.0087 1 1
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0054 0.4626 0.4626
Trichomonas vaginalis thymidylate kinase, putative 0.0087 1 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0032 0.0832 0.0832
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0032 0.0832 0.0832
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0032 0.0832 0.0832
Echinococcus multilocularis glutamate receptor 2 0.0066 0.6598 0.6598
Schistosoma mansoni thymidylate kinase 0.0087 1 1
Giardia lamblia CDC8 0.0087 1 0.5
Plasmodium vivax thymidylate kinase, putative 0.0087 1 0.5
Trichomonas vaginalis thymidylate kinase, putative 0.0087 1 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0032 0.0832 0.0832
Loa Loa (eye worm) glutamate receptor 1 0.0071 0.739 0.739
Echinococcus multilocularis glutamate receptor 2 0.0071 0.739 0.739
Echinococcus granulosus thymidylate kinase 0.0087 1 1
Schistosoma mansoni hypothetical protein 0.0087 1 1
Plasmodium falciparum thymidylate kinase 0.0087 1 0.5
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0076 0.8222 0.8222
Onchocerca volvulus Putative thymidylate kinase 0.0087 1 0.5
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0076 0.8222 0.8222

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 50 ug ml-1 Antimycobacterial activity against Mycobacterium tuberculosis H37Ra ChEMBL. No reference
Ki (binding) = 10 uM Inhibition of Mycobacterium tuberculosis recombinant TMPK ChEMBL. 18467107
Ki (binding) = 12.3 uM Binding affinity towards mycobacterium tuberculosis thymidine monophosphate kinase ChEMBL. 15801836
Ki (binding) = 12.3 uM Inhibition of Mycobacterium tuberculosis TMPK using dTMP substrate and NADH by pyruvate kinase/lactate dehydrogenase coupling system based spectrophotometric assay ChEMBL. No reference
Ki (binding) = 12.3 uM Binding affinity towards mycobacterium tuberculosis thymidine monophosphate kinase ChEMBL. 15801836
Ki (binding) = 293 uM Inhibition of human TMPK ChEMBL. 18467107

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

2 literature references were collected for this gene.

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