Detailed information for compound 1726818

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.411 | Formula: C18H9N3O5S2
  • H donors: 1 H acceptors: 6 LogP: 2.94 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1OC(=O)c2c3c1cc(cc3ccc2)NS(=O)(=O)c1cccc2c1nsn2
  • InChi: 1S/C18H9N3O5S2/c22-17-11-4-1-3-9-7-10(8-12(15(9)11)18(23)26-17)21-28(24,25)14-6-2-5-13-16(14)20-27-19-13/h1-8,21H
  • InChiKey: IVXWTIGCRGUWFE-UHFFFAOYSA-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
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
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
Leishmania mexicana 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
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
Onchocerca volvulus 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
Theileria parva dihydrofolate reductase-thymidylate synthase, putative 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
Schistosoma japonicum hypothetical protein 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 falciparum bifunctional 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
Schistosoma mansoni bifunctional 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
Echinococcus granulosus 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
Trypanosoma cruzi 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
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
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) 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
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
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
Mycobacterium ulcerans thymidylate 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
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 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

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
Entamoeba histolytica hypothetical protein 0.0039 0.0029 0.5
Brugia malayi hypothetical protein 0.0039 0.0029 0.0044
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0117 0.1125 0.1937
Loa Loa (eye worm) MH2 domain-containing protein 0.025 0.3007 0.4568
Entamoeba histolytica hypothetical protein 0.0039 0.0029 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.013 0.1308 0.2322
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0029 0.0029
Entamoeba histolytica hypothetical protein 0.0039 0.0029 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0051 0.0201 0.0173
Schistosoma mansoni hypothetical protein 0.0039 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.0504 0.6582 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0389 0.4969 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0389 0.4969 1
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0406 0.0406
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0389 0.4969 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.0406 0.0378
Loa Loa (eye worm) thymidylate synthase 0.0389 0.4969 0.7549
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0178 0.027
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0178 0.0149
Mycobacterium tuberculosis Probable reductase 0.0117 0.1125 0.1937
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0389 0.4969 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0178 0.0149
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0117 0.1125 0.1937
Loa Loa (eye worm) thioredoxin reductase 0.0051 0.0201 0.0306
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0178 0.027
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0178 0.0149
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.0406 0.043
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0389 0.4969 1
Loa Loa (eye worm) transcription factor SMAD2 0.025 0.3007 0.4568
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.024 0.0365
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0178 0.0178
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.0406 0.043
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.024 0.0365
Echinococcus granulosus thymidylate synthase 0.0389 0.4969 0.4954
Schistosoma mansoni hypothetical protein 0.0103 0.0929 0.0929
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0406 0.0406
Trichomonas vaginalis conserved hypothetical protein 0.0185 0.2091 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0178 0.0149
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.013 0.1308 0.0477
Echinococcus multilocularis thymidylate synthase 0.0389 0.4969 0.4954
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.024 0.0365
Mycobacterium tuberculosis Probable dehydrogenase 0.0117 0.1125 0.1937
Brugia malayi Thioredoxin reductase 0.0051 0.0201 0.0306
Brugia malayi hypothetical protein 0.0504 0.6582 1
Schistosoma mansoni cellular tumor antigen P53 0.0053 0.0234 0.0234
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0389 0.4969 0.4969
Echinococcus granulosus survival motor neuron protein 1 0.0504 0.6582 0.6572
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0103 0.0929 0.1411
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.0406 0.043
Brugia malayi glutathione reductase 0.0051 0.0201 0.0306
Echinococcus multilocularis tumor protein p63 0.0365 0.4631 0.4616
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0117 0.1125 0.1937
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.0406 0.0378
Mycobacterium ulcerans thymidylate synthase 0.0389 0.4969 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0389 0.4969 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0178 0.0178
Onchocerca volvulus 0.0103 0.0929 0.1467
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0389 0.4969 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0117 0.1125 0.1937
Mycobacterium tuberculosis Hypothetical protein 0.0185 0.2091 0.3965
Mycobacterium tuberculosis Probable oxidoreductase 0.013 0.1308 0.2322
Onchocerca volvulus 0.0389 0.4969 1
Brugia malayi thymidylate synthase 0.0389 0.4969 0.7549
Loa Loa (eye worm) glutathione reductase 0.0051 0.0201 0.0306
Loa Loa (eye worm) hypothetical protein 0.0053 0.0234 0.0356
Echinococcus granulosus tumor protein p63 0.0365 0.4631 0.4616
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0185 0.2091 0.3965
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0178 0.0178
Echinococcus granulosus thioredoxin glutathione reductase 0.0051 0.0201 0.0173
Entamoeba histolytica hypothetical protein 0.0039 0.0029 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0504 0.6582 0.6572
Brugia malayi hypothetical protein 0.0185 0.2091 0.3177
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.013 0.1308 0.2322
Loa Loa (eye worm) hypothetical protein 0.0054 0.024 0.0365
Brugia malayi MH2 domain containing protein 0.025 0.3007 0.4568
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0389 0.4969 1
Schistosoma mansoni survival motor neuron protein 0.0103 0.0929 0.0929

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.9 uM Inhibition of Escherichia coli thymidylate synthase A ChEMBL. 23273520
Ki (binding) = 5 uM Inhibition of human thymidylate synthase A ChEMBL. 23273520

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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