Detailed information for compound 923871

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 393.434 | Formula: C26H19NO3
  • H donors: 1 H acceptors: 2 LogP: 5.66 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)Cn1c(c2ccco2)c(cc1c1ccccc1)c1cccc2c1cccc2
  • InChi: 1S/C26H19NO3/c28-25(29)17-27-23(19-9-2-1-3-10-19)16-22(26(27)24-14-7-15-30-24)21-13-6-11-18-8-4-5-12-20(18)21/h1-16H,17H2,(H,28,29)
  • InChiKey: WATNCTGWHKJRTA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Schistosoma mansoni hypothetical protein 0.0078 0.0234 0.0201
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.012 0.0018
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0102 0.0379 0.0274
Plasmodium falciparum basic transcription factor 3b, putative 0.0069 0.0178 0.7641
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.012 0.0018
Brugia malayi hypothetical protein 0.0156 0.0711 0.1022
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0496 0.2804 0.5102
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0078 0.0234 0.0261
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0496 0.2804 0.2725
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.0078 0.0234 0.0665
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0611 0.3513 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0068 0.0171 0.0101
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0078 0.0234 0.0201
Echinococcus granulosus Endonuclease G 0.0298 0.1586 0.2868
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0149 0.0667 0.0565
Brugia malayi jmjC domain containing protein 0.0058 0.0108 0.0061
Echinococcus multilocularis Endonuclease G 0.0298 0.1586 0.1494
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0299 0.159 1
Loa Loa (eye worm) acetyltransferase 0.0149 0.0667 0.0953
Trypanosoma cruzi endonuclease G, putative 0.0298 0.1586 1
Echinococcus granulosus transferase 0.0078 0.0234 0.0387
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.012 0.0178
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0102 0.0379 0.0435
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0496 0.2804 0.2725
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.007 0.2992
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.0108 0.0061
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0298 0.1586 1
Echinococcus granulosus neuropeptide receptor A26 0.093 0.5475 1
Echinococcus multilocularis transferase 0.0078 0.0234 0.0127
Schistosoma mansoni hypothetical protein 0.0078 0.0234 0.0201
Treponema pallidum fructose-bisphosphate aldolase 0.0611 0.3513 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0051 0.007 0.0304
Echinococcus multilocularis gpi ethanolamine phosphate transferase 1 0.0078 0.0234 0.0127
Leishmania major ethanolamine phosphotransferase, putative 0.0078 0.0234 0.1079
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0102 0.0379 0.0435
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.012 0.0328
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0496 0.2804 0.5102
Brugia malayi acetyltransferase, GNAT family protein 0.0149 0.0667 0.0953
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0496 0.2804 0.4327
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0102 0.0379 0.0435
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.007 0.2992
Loa Loa (eye worm) type I phosphodiesterase/nucleotide pyrophosphatase 0.0078 0.0234 0.0261
Trypanosoma cruzi endonuclease G, putative 0.0298 0.1586 1
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.0078 0.0234 0.0665
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0058 0.0108 0.0157
Onchocerca volvulus 0.0496 0.2804 0.4211
Trichomonas vaginalis conserved hypothetical protein 0.0069 0.0178 0.0447
Loa Loa (eye worm) ICD-1 protein 0.0069 0.0178 0.0173
Trypanosoma brucei GPI ethanolamine phosphate transferase 3, putative 0.0078 0.0234 0.1079
Brugia malayi Melibiase family protein 0.0068 0.0171 0.0161
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0611 0.3513 1
Brugia malayi beta-NAC-like protein 0.0069 0.0178 0.0173
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0496 0.2804 0.2725
Loa Loa (eye worm) hypothetical protein 0.0078 0.0234 0.0261
Entamoeba histolytica transcription factor BTF3, putative 0.0069 0.0178 0.0508
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0611 0.3513 1
Brugia malayi hypothetical protein 0.0078 0.0234 0.0261
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0078 0.0234 0.0127
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0298 0.1586 1
Echinococcus multilocularis gpi ethanolamine phosphate transferase 3 0.0078 0.0234 0.0127
Giardia lamblia Fructose-bisphosphate aldolase 0.0611 0.3513 1
Brugia malayi AEL166Cp 0.0078 0.0234 0.0261
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0102 0.0379 0.0435
Entamoeba histolytica hypothetical protein 0.0069 0.0178 0.0508
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0078 0.0234 0.0127
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0496 0.2804 0.4327
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0611 0.3513 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0234 0.0261
Giardia lamblia Phosphatidylinositol-glycan biosynthesis, class O protein 0.0078 0.0234 0.0665
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0496 0.2804 0.5102
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0298 0.1586 1
Plasmodium vivax ataxin-2 like protein, putative 0.0051 0.007 0.3043
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0149 0.0667 0.0897
Brugia malayi jmjC domain containing protein 0.0058 0.0108 0.0061
Schistosoma mansoni hypothetical protein 0.0078 0.0234 0.0201
Loa Loa (eye worm) hypothetical protein 0.0418 0.2324 0.3596
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0496 0.2804 0.4327
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0496 0.2804 0.5102
Loa Loa (eye worm) hypothetical protein 0.0078 0.0234 0.0261
Onchocerca volvulus 0.1071 0.6339 1
Brugia malayi hypothetical protein 0.0078 0.0234 0.0261
Onchocerca volvulus 0.0496 0.2804 0.4211
Trypanosoma brucei endonuclease G, putative 0.0298 0.1586 1
Trypanosoma brucei endonuclease G, putative 0.0298 0.1586 1
Echinococcus granulosus gpi ethanolamine phosphate transferase 3 0.0078 0.0234 0.0387
Schistosoma mansoni hypothetical protein 0.0078 0.0234 0.0201
Echinococcus multilocularis neuropeptide receptor A26 0.093 0.5475 0.5425
Echinococcus multilocularis ectonucleotide 0.0418 0.2324 0.224
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0496 0.2804 0.2725
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0611 0.3513 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0611 0.3513 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0078 0.0234 0.0387
Trypanosoma brucei transcription factor BTF3, putative 0.0069 0.0178 0.0716
Loa Loa (eye worm) hypothetical protein 0.0068 0.0171 0.0161
Echinococcus multilocularis transcription factor btf3 0.0069 0.0178 0.0071
Trypanosoma brucei endonuclease G, putative 0.0298 0.1586 1
Brugia malayi Thrombospondin type 1 domain containing protein 0.1071 0.6339 1
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.1071 0.6339 1
Echinococcus granulosus neuropeptide s receptor 0.093 0.5475 1
Trichomonas vaginalis conserved hypothetical protein 0.0069 0.0178 0.0447
Leishmania major basic transcription factor 3a, putative 0.0069 0.0178 0.0716
Mycobacterium ulcerans hypothetical protein 0.0078 0.0234 0.0774
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0496 0.2804 0.4327
Schistosoma mansoni endonuclease related 0.0298 0.1586 0.2372
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0611 0.3513 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0611 0.3513 1
Loa Loa (eye worm) hypothetical protein 0.0496 0.2804 0.4362
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.012 0.0012
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0068 0.0171 0.0101
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0299 0.159 1
Toxoplasma gondii melibiase subfamily protein 0.0102 0.0379 0.2283
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0611 0.3513 1
Echinococcus multilocularis Alkaline phosphatase, core domain 0.0078 0.0234 0.0127
Echinococcus granulosus lysine specific demethylase 5A 0.0058 0.0108 0.0157
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0496 0.2804 0.2725
Loa Loa (eye worm) hypothetical protein 0.0496 0.2804 0.4362
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0418 0.2324 0.224
Schistosoma mansoni hypothetical protein 0.0188 0.0912 0.1291
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0496 0.2804 0.2725
Schistosoma mansoni hypothetical protein 0.1071 0.6339 1
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0298 0.1586 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0611 0.3513 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0418 0.2324 0.4222
Loa Loa (eye worm) hypothetical protein 0.0496 0.2804 0.4362
Loa Loa (eye worm) hypothetical protein 0.0156 0.0711 0.1022
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0299 0.159 1
Schistosoma mansoni hypothetical protein 0.0188 0.0912 0.1291
Brugia malayi endonuclease G, mitochondrial precursor 0.0298 0.1586 0.2419
Echinococcus granulosus geminin 0.0188 0.0912 0.1632
Leishmania major endonuclease G, putative 0.0298 0.1586 1
Echinococcus multilocularis geminin 0.0188 0.0912 0.0813
Schistosoma mansoni transcription factor btf3 0.0069 0.0178 0.0113
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.012 0.0622
Echinococcus multilocularis neuropeptide s receptor 0.093 0.5475 0.5425
Plasmodium vivax basic transcription factor 3b, putative 0.0069 0.0178 1
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0068 0.0171 0.0426
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0496 0.2804 0.5102
Toxoplasma gondii NAC domain-containing protein 0.0069 0.0178 0.0998
Plasmodium falciparum GPI ethanolamine phosphate transferase 3, putative 0.0078 0.0234 1
Echinococcus granulosus transcription factor btf3 0.0069 0.0178 0.0286
Trichomonas vaginalis conserved hypothetical protein 0.0069 0.0178 0.0447
Onchocerca volvulus 0.0156 0.0711 0.0782
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0102 0.0379 0.0274
Echinococcus granulosus histone acetyltransferase KAT2B 0.0144 0.0642 0.1136
Loa Loa (eye worm) hypothetical protein 0.0078 0.0234 0.0261
Echinococcus granulosus ectonucleotide 0.0418 0.2324 0.4222
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0102 0.0379 0.0655
Trypanosoma cruzi transcription factor btf3, putative 0.0069 0.0178 0.0716
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0496 0.2804 0.4362
Trypanosoma cruzi transcription factor btf3, putative 0.0069 0.0178 0.0716

Activities

Activity type Activity value Assay description Source Reference
Inhibition (ADMET) = 32.01 % Cytotoxicity against HEK293T cells at 50 uM after 72 hrs by MTT assay ChEMBL. 25016370
MIC (functional) = 7.95 uM Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 after 28 days by agar dilution method ChEMBL. 25016370

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

No literature references available for this target.

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