Detailed information for compound 314658

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 619.708 | Formula: C31H29N3O7S2
  • H donors: 3 H acceptors: 6 LogP: 5.51 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: Nc1ccc2c(c1)cccc2S(=O)(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OS(=O)(=O)c1cccc2c1cccc2N(C)C
  • InChi: 1S/C31H29N3O7S2/c1-34(2)28-9-4-8-26-25(28)7-5-11-30(26)43(39,40)41-23-15-12-20(13-16-23)18-27(31(35)36)33-42(37,38)29-10-3-6-21-19-22(32)14-17-24(21)29/h3-17,19,27,33H,18,32H2,1-2H3,(H,35,36)/t27-/m0/s1
  • InChiKey: HTRZWDVKKNWTFT-MHZLTWQESA-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
Lactobacillus casei Thymidylate synthase Starlite/ChEMBL References
Escherichia coli thymidylate synthetase Starlite/ChEMBL References
Homo sapiens thymidylate synthetase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum hypothetical protein 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
Theileria parva 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
Leishmania infantum 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
Echinococcus granulosus 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
Brugia malayi 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
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
Trypanosoma brucei dihydrofolate reductase-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
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 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
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase 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
Cryptosporidium hominis chain A, crystal structure of Dhfr 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
Plasmodium yoelii thymidylate synthase, putative 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
Schistosoma japonicum ko:K00560 thymidylate synthase [EC2.1.1.45], putative 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
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative 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
Leishmania mexicana dihydrofolate reductase-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 braziliensis 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
Onchocerca volvulus 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0453 0.0453
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.0283 0.0283
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0453 0.0453
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.0351 0.5
Onchocerca volvulus 0.0584 1 0.5
Loa Loa (eye worm) inositol-1 0.0039 0.0351 0.0333
Brugia malayi hypothetical protein 0.0278 0.458 0.4529
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0584 1 1
Brugia malayi Inositol-1 0.0039 0.0351 0.0261
Loa Loa (eye worm) hypothetical protein 0.0042 0.0399 0.0381
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0453 0.0453
Loa Loa (eye worm) hypothetical protein 0.0069 0.0885 0.0868
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0453 0.0453
Schistosoma mansoni inositol monophosphatase 0.0039 0.0351 0.0351
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0584 1 0.5
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.0351 0.5
Echinococcus multilocularis thymidylate synthase 0.0584 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0584 1 1
Brugia malayi Bromodomain containing protein 0.0073 0.0958 0.0874
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.0351 0.0351
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0051 0.0051
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.0694 0.0694
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.0351 0.0351
Mycobacterium tuberculosis Hypothetical protein 0.0278 0.458 0.4424
Schistosoma mansoni inositol monophosphatase 0.0039 0.0351 0.0351
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0584 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0584 1 1
Echinococcus granulosus thymidylate synthase 0.0584 1 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0366 0.0348
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0584 1 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0584 1 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0051 0.0051
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.0283 0.0283
Loa Loa (eye worm) thymidylate synthase 0.0584 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0325 0.0307
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0453 0.0453
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.0694 0.0694
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0453 0.0364
Brugia malayi Bromodomain containing protein 0.0037 0.0324 0.0234
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0584 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0453 0.0453
Schistosoma mansoni bromodomain containing protein 0.0062 0.0756 0.0756
Mycobacterium ulcerans thymidylate synthase 0.0584 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0278 0.458 0.4383
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0453 0.0453
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0453 0.0435
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0051 0.0051
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0584 1 1
Schistosoma mansoni hypothetical protein 0.002 0.0018 0.0018
Trichomonas vaginalis conserved hypothetical protein 0.0278 0.458 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.3 nM Inhibitory constant against thymidylate synthase from Escherichia coli ChEMBL. 15715461
Ki (binding) = 0.3 nM Inhibitory constant against thymidylate synthase from Escherichia coli ChEMBL. 15715461
Ki (binding) = 0.5 nM Inhibitory constant against thymidylate synthase from Lactobacillus casei ChEMBL. 15715461
Ki (binding) = 0.5 nM Inhibitory constant against thymidylate synthase from Lactobacillus casei ChEMBL. 15715461
Ki (binding) = 8.5 nM Inhibitory constant against human thymidylate synthase ChEMBL. 15715461
Ki (binding) = 8.5 nM Inhibitory constant against human thymidylate synthase ChEMBL. 15715461
SI (binding) = 17 Ratio of inhibitory constant against human and Lactobacillus casei thymidylate synthases ChEMBL. 15715461
SI (binding) = 28 Ratio of inhibitory constant against human and Escherichia coli thymidylate synthases ChEMBL. 15715461

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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