Detailed information for compound 1726763

Basic information

Technical information
  • TDR Targets ID: 1726763
  • Name: 5247-85-8
  • MW: 170.164 | Formula: C11H6O2
  • H donors: 0 H acceptors: 1 LogP: 2.66 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1Oc2c3c1cccc3ccc2
  • InChi: 1S/C11H6O2/c12-11-8-5-1-3-7-4-2-6-9(13-11)10(7)8/h1-6H
  • InChiKey: QGYVYNJHKNNLFL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (1H,2H)1-Oxaacenaphthylene-2-one
  • 2H-Naphtho[1,8-bc]furan-2-one
  • 2H-Naphtho(1,8-bc)furan-2-one
  • EINECS 226-050-5

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thymidylate synthetase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi 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
Plasmodium vivax bifunctional 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
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
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 hypothetical protein 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
Trypanosoma brucei gambiense dihydrofolate reductase-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
Loa Loa (eye worm) 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
Brugia malayi 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
Plasmodium knowlesi 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
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
Loa Loa (eye worm) hypothetical protein 0.0119 0.1973 0.4966
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0195 0.3353 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0195 0.3353 1
Echinococcus multilocularis survival motor neuron protein 1 0.0229 0.3974 1
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0114 0.1898 0.566
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0283 0.4954 0.4077
Trypanosoma cruzi polo-like protein kinase, putative 0.0091 0.1481 0.4245
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.01 0.0251
Echinococcus multilocularis GPCR, family 2 0.0015 0.0099 0.025
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0091 0.1481 0.3726
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0195 0.3353 1
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.1481 0.4416
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0099 0.025
Loa Loa (eye worm) thymidylate synthase 0.0195 0.3353 0.8438
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0195 0.3353 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0099 0.025
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.1481 0.0895
Mycobacterium ulcerans thymidylate synthase 0.0195 0.3353 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0099 0.025
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0114 0.1898 0.4776
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.4954 0.4607
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0669 0.1684
Trypanosoma brucei polo-like protein kinase 0.0091 0.1481 0.4245
Giardia lamblia Fructose-bisphosphate aldolase 0.0283 0.4954 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0015 0.01 0.0251
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0195 0.3353 1
Brugia malayi thymidylate synthase 0.0195 0.3353 0.8438
Schistosoma mansoni hypothetical protein 0.0015 0.0099 0.0297
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.4954 0.4607
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0091 0.1481 0.4245
Brugia malayi isocitrate dehydrogenase 0.0015 0.01 0.0251
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0283 0.4954 0.4077
Schistosoma mansoni hypothetical protein 0.0015 0.0099 0.0297
Treponema pallidum fructose-bisphosphate aldolase 0.0283 0.4954 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0099 0.025
Onchocerca volvulus 0.0195 0.3353 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0114 0.1898 0.4776
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0114 0.1898 0.4776
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0091 0.1481 0.3726
Onchocerca volvulus Serine\/threonine kinase homolog 0.0091 0.1481 0.4416
Brugia malayi Isocitrate dehydrogenase 0.0015 0.01 0.0251
Schistosoma mansoni hypothetical protein 0.0015 0.0099 0.0297
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0114 0.1898 0.4776
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0114 0.1898 0.4776
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.4954 0.4607
Loa Loa (eye worm) hypothetical protein 0.0229 0.3974 1
Echinococcus granulosus GPCR family 2 0.0015 0.0099 0.025
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.1481 0.0895
Mycobacterium tuberculosis Hypothetical protein 0.0093 0.1502 0.431
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0091 0.1481 0.3726
Loa Loa (eye worm) isocitrate dehydrogenase 0.0015 0.01 0.0251
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0195 0.3353 1
Brugia malayi hypothetical protein 0.0229 0.3974 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0099 0.025
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.1481 0.0895
Schistosoma mansoni hypothetical protein 0.0015 0.0099 0.0297
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0195 0.3353 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0698 0.1756
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0015 0.01 0.0251
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0099 0.025
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.4954 0.4607
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0114 0.1898 0.4776
Trichomonas vaginalis conserved hypothetical protein 0.0093 0.1502 0.0918
Echinococcus multilocularis isocitrate dehydrogenase 0.0015 0.01 0.0251
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0195 0.3353 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0015 0.01 0.0298
Echinococcus granulosus survival motor neuron protein 1 0.0229 0.3974 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.01 0.0251
Onchocerca volvulus Huntingtin homolog 0.0119 0.1973 0.5885
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.1481 0.0895
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.1481 0.0895
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.01 0.0251
Echinococcus multilocularis thymidylate synthase 0.0195 0.3353 0.8438
Schistosoma mansoni survival motor neuron protein 0.0047 0.0669 0.1996
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0138 0.2329 0.6852
Schistosoma mansoni hypothetical protein 0.0047 0.0669 0.1996
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0421 0.1059
Brugia malayi hypothetical protein 0.0119 0.1973 0.4966
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.4954 0.4607
Schistosoma mansoni kinase 0.0046 0.0665 0.1984
Loa Loa (eye worm) hypothetical protein 0.0033 0.0421 0.1059
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.1481 0.0895
Schistosoma mansoni hypothetical protein 0.0033 0.0421 0.1255
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0195 0.3353 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.4954 0.4607
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0093 0.1502 0.431
Echinococcus granulosus thymidylate synthase 0.0195 0.3353 0.8438
Onchocerca volvulus 0.0047 0.0669 0.1996
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0698 0.1756
Trypanosoma cruzi polo-like protein kinase, putative 0.0091 0.1481 0.4245
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.4954 0.4607
Brugia malayi serine/threonine-protein kinase plk-2 0.0091 0.1481 0.3726
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.1481 0.0895
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0698 0.1756
Brugia malayi hypothetical protein 0.0093 0.1502 0.378
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0099 0.025
Loa Loa (eye worm) hypothetical protein 0.0119 0.1973 0.4966
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0698 0.1756
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.4954 0.4607
Onchocerca volvulus Huntingtin homolog 0.0119 0.1973 0.5885
Loa Loa (eye worm) hypothetical protein 0.0015 0.0099 0.025

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of Escherichia coli thymidylate synthase A at 54 uM ChEMBL. 23273520
Ki (binding) = 4.2 uM Inhibition of human thymidylate synthase A ChEMBL. 23273520
Ki (binding) > 265 uM Inhibition of Escherichia coli 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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