Detailed information for compound 997149

Basic information

Technical information
  • TDR Targets ID: 997149
  • Name: 5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan -5-ylidene)methyl]furan-2-yl]-2-hydroxybenzoi c acid
  • MW: 358.325 | Formula: C16H10N2O6S
  • H donors: 4 H acceptors: 5 LogP: 2.05 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C1NC(=O)C(=Cc2ccc(o2)c2ccc(c(c2)C(=O)O)O)C(=O)N1
  • InChi: 1S/C16H10N2O6S/c19-11-3-1-7(5-9(11)15(22)23)12-4-2-8(24-12)6-10-13(20)17-16(25)18-14(10)21/h1-6,19H,(H,22,23)(H2,17,18,20,21,25)
  • InChiKey: QGTSDTDAIMYNJH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[5-[(4,6-dioxo-2-thioxo-hexahydropyrimidin-5-ylidene)methyl]-2-furyl]-2-hydroxy-benzoic acid
  • 5-[5-[(4,6-dioxo-2-thioxo-5-hexahydropyrimidinylidene)methyl]-2-furyl]-2-hydroxybenzoic acid
  • 5-[5-[(4,6-diketo-2-thioxo-hexahydropyrimidin-5-ylidene)methyl]-2-furyl]-2-hydroxy-benzoic acid
  • 5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]-2-hydroxy-benzoic acid
  • ST044360

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 type A flavoprotein, putative 0.0502 0.3674 0.5
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.1162 0.8835 0.8159
Giardia lamblia Nitric oxide synthase, inducible 0.1162 0.8835 1
Brugia malayi Protein kinase domain containing protein 0.104 0.7878 0.7872
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.1311 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.1311 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.1311 1 1
Loa Loa (eye worm) cytochrome b5 reductase 4 0.0149 0.092 0.092
Plasmodium falciparum nitric oxide synthase, putative 0.1311 1 1
Trichomonas vaginalis sulfite reductase, putative 0.1311 1 1
Echinococcus granulosus rho-associated protein kinase 1 0.0335 0.237 0.237
Brugia malayi flavodoxin family protein 0.0502 0.3674 0.3658
Treponema pallidum flavodoxin 0.0502 0.3674 1
Brugia malayi Cytochrome b5-like Heme/Steroid binding domain containing protein 0.0149 0.092 0.0897
Trypanosoma cruzi p450 reductase, putative 0.1311 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0502 0.3674 0.5
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0502 0.3674 0.3033
Mycobacterium tuberculosis Probable oxidoreductase 0.0149 0.092 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.1311 1 1
Loa Loa (eye worm) hypothetical protein 0.1311 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.081 0.6081 0.6081
Brugia malayi FAD binding domain containing protein 0.1311 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.1311 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0661 0.4916 0.4916
Loa Loa (eye worm) FAD binding domain-containing protein 0.1311 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.081 0.6081 0.6081
Entamoeba histolytica type A flavoprotein, putative 0.0502 0.3674 0.5
Plasmodium vivax flavodoxin domain containing protein 0.1162 0.8835 0.8717
Giardia lamblia Hypothetical protein 0.1162 0.8835 1
Mycobacterium tuberculosis Possible oxygenase 0.0149 0.092 0.5
Plasmodium vivax hypothetical protein, conserved 0.0502 0.3674 0.3033
Schistosoma mansoni serine/threonine protein kinase 0.0335 0.237 0.237
Leishmania major hypothetical protein, conserved 0.0502 0.3674 0.3033
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.104 0.7878 0.7878
Entamoeba histolytica type A flavoprotein, putative 0.0502 0.3674 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.1311 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.1311 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.1311 1 1
Echinococcus granulosus cytochrome b5 reductase 4 0.0149 0.092 0.092
Onchocerca volvulus 0.0335 0.237 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0651 0.4839 1
Onchocerca volvulus 0.0334 0.2364 0.9977
Echinococcus granulosus NADH cytochrome b5 reductase 3 0.0149 0.092 0.092
Schistosoma mansoni NADH-cytochrome B5 reductase 0.0149 0.092 0.092
Leishmania major p450 reductase, putative 0.1311 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.1311 1 1
Schistosoma mansoni cytochrome B5 0.0149 0.092 0.092
Echinococcus multilocularis cytochrome b5 reductase 4 0.0149 0.092 0.092
Echinococcus granulosus cytochrome b5 reductase 4 0.0149 0.092 0.092
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0502 0.3674 0.3033
Brugia malayi diaphorase 0.0149 0.092 0.0897
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0502 0.3674 0.3033
Leishmania major cytochrome P450 reductase, putative 0.1162 0.8835 0.8717
Mycobacterium tuberculosis Probable monooxygenase 0.0149 0.092 0.5
Brugia malayi FAD binding domain containing protein 0.081 0.6081 0.6071
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.1311 1 1
Loa Loa (eye worm) flavodoxin family protein 0.0502 0.3674 0.3674
Trypanosoma cruzi cytochrome P450 reductase, putative 0.1311 1 1
Echinococcus granulosus methionine synthase reductase 0.081 0.6081 0.6081
Schistosoma mansoni cytochrome P450 reductase 0.1311 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0502 0.3674 0.5
Echinococcus multilocularis NADH cytochrome b5 reductase 3 0.0149 0.092 0.092
Loa Loa (eye worm) diaphorase 0.0149 0.092 0.092
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0149 0.092 0.5
Chlamydia trachomatis sulfite reductase 0.081 0.6081 1
Schistosoma mansoni diflavin oxidoreductase 0.0651 0.4839 0.4839
Onchocerca volvulus 0.0149 0.092 0.3881
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.1311 1 1
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0149 0.092 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0035 0.0025 0.0025
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0502 0.3674 0.3033
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0502 0.3674 0.3033
Echinococcus multilocularis methionine synthase reductase 0.081 0.6081 0.6081
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.1311 1 1
Echinococcus multilocularis rho associated protein kinase 0.0335 0.237 0.237
Toxoplasma gondii flavodoxin domain-containing protein 0.0651 0.4839 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0502 0.3674 0.3033
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.1311 1 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 222.1 uM Cytotoxicity against human MT4 cells by MTT method ChEMBL. 19447621
IC50 (binding) = 33.4 uM Inhibition of HIV1 integrase using labelled oligonucleotide substrate by ELISA ChEMBL. 19447621
IC50 (binding) = 53 uM Inhibition of HIV1 integrase 3'-processing activity using labelled oligonucleotide substrate by ELISA ChEMBL. 19447621

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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