Detailed information for compound 57483

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 483.497 | Formula: C22H21N5O6S
  • H donors: 4 H acceptors: 9 LogP: 2.11 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: C#CCN(c1cnc(s1)C(=O)N[C@@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(O)nc(n2)C
  • InChi: 1S/C22H21N5O6S/c1-3-8-27(11-13-4-5-15-14(9-13)19(30)25-12(2)24-15)17-10-23-21(34-17)20(31)26-16(22(32)33)6-7-18(28)29/h1,4-5,9-10,16H,6-8,11H2,2H3,(H,26,31)(H,28,29)(H,32,33)(H,24,25,30)/t16-/m1/s1
  • InChiKey: UJSNKTMPXQWMRP-MRXNPFEDSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus thymidylate synthase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense 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 ulcerans 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
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 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
Onchocerca volvulus 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
Schistosoma japonicum hypothetical protein 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
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 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
Leishmania mexicana 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
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase 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
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative 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
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) 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
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase 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
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi 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
Echinococcus granulosus 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
Leishmania major dihydrofolate reductase-thymidylate synthase 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
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus multilocularis 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
Brugia malayi thymidylate synthase 0.0195 0.3447 1
Loa Loa (eye worm) thymidylate synthase 0.0195 0.3447 0.7482
Leishmania major glutamine synthetase, putative 0.0226 0.443 1
Mycobacterium ulcerans glutamine synthetase 0.0402 1 1
Entamoeba histolytica glutamine synthetase, putative 0.0089 0.0093 0.5
Schistosoma mansoni glutamine synthetase 1 2 (glutamate-amonia ligase) (gs) 0.0226 0.443 0.7823
Echinococcus multilocularis thymidylate synthase 0.0195 0.3447 0.778
Toxoplasma gondii glutamine synthetase, type I, putative 0.0402 1 1
Trypanosoma cruzi glutamine synthetase, putative 0.0226 0.443 1
Wolbachia endosymbiont of Brugia malayi glutamine synthetase 0.0265 0.5663 0.5
Schistosoma mansoni glutamine synthetase bacteria 0.0265 0.5663 1
Trichomonas vaginalis conserved hypothetical protein 0.0093 0.0221 1
Mycobacterium ulcerans hypothetical protein 0.0176 0.2863 0.2795
Brugia malayi Metabotropic glutamate receptor precursor. 0.0102 0.0524 0.0942
Echinococcus granulosus metabotropic glutamate receptor 5 0.0126 0.1271 0.2869
Mycobacterium tuberculosis Probable glutamine synthetase GlnA4 (glutamine synthase) (GS-II) 0.0176 0.2863 0.2702
Trypanosoma cruzi glutamine synthetase, putative 0.0226 0.443 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0195 0.3447 0.0818
Onchocerca volvulus Glutamine synthetase homolog 0.0226 0.443 1
Echinococcus granulosus thymidylate synthase 0.0195 0.3447 0.778
Trypanosoma brucei glutamine synthetase, putative 0.0226 0.443 1
Loa Loa (eye worm) Gln-2 protein 0.0226 0.443 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.1271 0.1912
Echinococcus granulosus glutamine synthetase 0.0226 0.443 1
Entamoeba histolytica glutamine synthetase, putative 0.0089 0.0093 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0195 0.3447 0.3299
Schistosoma mansoni glutamine synthetase bacteria 0.0265 0.5663 1
Mycobacterium ulcerans thymidylate synthase 0.0195 0.3447 0.3385
Echinococcus multilocularis glutamine synthetase 0.0226 0.443 1
Mycobacterium ulcerans glutamine synthetase GlnA1 0.0402 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0195 0.3447 0.6086
Mycobacterium tuberculosis Probable glutamine synthetase GlnA2 (glutamine synthase) (GS-II) 0.0402 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0176 0.2863 0.2702
Mycobacterium tuberculosis Glutamine synthetase GlnA1 (glutamine synthase) (GS-I) 0.0176 0.2863 0.2702
Plasmodium vivax glutamine synthetase, putative 0.0402 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0195 0.3447 0.7664
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0126 0.1271 0.2869
Mycobacterium tuberculosis Probable glutamine synthetase GlnA3 (glutamine synthase) (GS-I) 0.0265 0.5663 0.5565
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0116 0.0967 0.1708
Plasmodium falciparum glutamine synthetase, putative 0.0402 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.008 uM In vitro inhibition of L1210 cell growth in culture. ChEMBL. 2033585
IC50 (functional) = 0.008 uM In vitro inhibition of L1210 cell growth in culture. ChEMBL. 2033585
IC50 (binding) = 0.23 uM In vitro inhibition of partially purified L1210 thymidylate synthase (TS). ChEMBL. 2033585
IC50 (binding) = 0.23 uM In vitro inhibition of partially purified L1210 thymidylate synthase (TS). ChEMBL. 2033585

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 2033585

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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