Detailed information for compound 594753

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 542.526 | Formula: C27H21F3N2O5S
  • H donors: 0 H acceptors: 4 LogP: 6.43 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1N(S(=O)(=O)c1ccc(cc1)C(F)(F)F)Cc1ccccc1c1ccccc1)[N+](=O)[O-]
  • InChi: 1S/C27H21F3N2O5S/c1-37-26-16-13-22(32(33)34)17-25(26)31(38(35,36)23-14-11-21(12-15-23)27(28,29)30)18-20-9-5-6-10-24(20)19-7-3-2-4-8-19/h2-17H,18H2,1H3
  • InChiKey: FYYVBVVTEZKYLM-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 fatty acid desaturase 0.0097 0.3164 0.609
Trypanosoma brucei hexokinase 0.0079 0.2255 1
Trypanosoma brucei hexokinase 0.0079 0.2255 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0479 0.0921
Echinococcus granulosus lysosomal alpha glucosidase 0.0158 0.6329 0.6329
Treponema pallidum hexokinase (hxk) 0.0079 0.2255 0.5
Onchocerca volvulus 0.0097 0.3164 1
Loa Loa (eye worm) hexokinase 0.0079 0.2255 0.2255
Loa Loa (eye worm) hexokinase type II 0.0079 0.2255 0.2255
Leishmania major hexokinase, putative 0.0079 0.2255 0.7161
Echinococcus multilocularis survival motor neuron protein 1 0.023 1 1
Schistosoma mansoni hexokinase 0.0079 0.2255 0.4339
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0479 0.0479
Trypanosoma brucei hexokinase, putative 0.0079 0.2255 1
Trypanosoma cruzi hexokinase, putative 0.0079 0.2255 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0 0.5
Onchocerca volvulus 0.005 0.0742 0.0543
Loa Loa (eye worm) hypothetical protein 0.023 1 1
Schistosoma mansoni alpha-glucosidase 0.0136 0.5196 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.2653 0.2653
Schistosoma mansoni alpha-glucosidase 0.0136 0.5196 1
Echinococcus granulosus hexokinase type 2 0.0079 0.2255 0.2255
Onchocerca volvulus 0.0079 0.2255 0.6449
Onchocerca volvulus 0.0091 0.2899 0.8965
Entamoeba histolytica hexokinase 1 0.0079 0.2255 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0479 0.0921
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0479 0.0479
Echinococcus multilocularis hexokinase type 2 0.0079 0.2255 0.2255
Onchocerca volvulus 0.0079 0.2255 0.6449
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0479 0.0479
Brugia malayi Delta5 fatty acid desaturase 0.0096 0.3149 0.3149
Leishmania major hexokinase, putative 0.0079 0.2255 0.7161
Brugia malayi Hexokinase family protein 0.005 0.0742 0.0742
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0479 0.0921
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0 0.5
Echinococcus multilocularis hexokinase 0.0079 0.2255 0.2255
Brugia malayi Glycosyl hydrolases family 31 protein 0.0158 0.6329 0.6329
Loa Loa (eye worm) hexokinase 0.005 0.0742 0.0742
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0 0.5
Onchocerca volvulus 0.0079 0.2255 0.6449
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.6329 0.6329
Echinococcus granulosus hexokinase 0.0079 0.2255 0.2255
Trichomonas vaginalis maltase-glucoamylase, putative 0.0035 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0479 0.0479
Echinococcus granulosus survival motor neuron protein 1 0.023 1 1
Entamoeba histolytica hexokinase 2 0.0079 0.2255 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0158 0.6329 0.6329
Onchocerca volvulus Hexokinase homolog 0.005 0.0742 0.0543
Echinococcus multilocularis hexokinase 0.0079 0.2255 0.2255
Plasmodium falciparum hexokinase 0.0079 0.2255 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0 0.5
Brugia malayi hexokinase 0.0079 0.2255 0.2255
Loa Loa (eye worm) hexokinase 0.0079 0.2255 0.2255
Echinococcus granulosus hexokinase 0.0079 0.2255 0.2255
Trichomonas vaginalis sucrase-isomaltase, putative 0.0035 0 0.5
Leishmania major delta-5 fatty acid desaturase 0.0096 0.3149 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.6329 0.6329
Loa Loa (eye worm) FAT-3 protein 0.0096 0.3149 0.3149
Echinococcus granulosus hexokinase 0.0079 0.2255 0.2255
Brugia malayi Hexokinase family protein 0.0079 0.2255 0.2255
Schistosoma mansoni survival motor neuron protein 0.0047 0.0603 0.1161
Trypanosoma cruzi hexokinase, putative 0.0079 0.2255 1
Toxoplasma gondii hexokinase 0.0079 0.2255 1
Plasmodium vivax hexokinase, putative 0.0079 0.2255 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.0964 0.0964
Echinococcus multilocularis hexokinase 0.0079 0.2255 0.2255
Loa Loa (eye worm) hypothetical protein 0.0096 0.3149 0.3149
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0 0.5
Schistosoma mansoni hypothetical protein 0.0047 0.0603 0.1161
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0603 0.0603
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0479 0.0479
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0479 0.0479

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 0 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 2.13 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 3 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 3.87 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 5.68 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 66 % GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 96 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition frequency index (IFI) (functional) = 1.44 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = -2 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 3 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 66 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 96 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.11 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.78376 uM GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth. ChEMBL. 20485427

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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