Detailed information for compound 211548

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 480.459 | Formula: C18H23F3N4O6S
  • H donors: 3 H acceptors: 7 LogP: -1.17 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CS(=O)(=O)O.FCC(n1cc(C(=O)O)c(=O)c2c1nc(N1CC[C@@H](C1)N)c(c2)F)(CF)C
  • InChi: 1S/C17H19F3N4O3.CH4O3S/c1-17(7-18,8-19)24-6-11(16(26)27)13(25)10-4-12(20)15(22-14(10)24)23-3-2-9(21)5-23;1-5(2,3)4/h4,6,9H,2-3,5,7-8,21H2,1H3,(H,26,27);1H3,(H,2,3,4)/t9-;/m0./s1
  • InChiKey: FEUZUMDTFKGIID-FVGYRXGTSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Loa Loa (eye worm) hypothetical protein 0.0124 0.1728 1
Brugia malayi phosphofructokinase 0.0108 0.1445 0.8235
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0029 0.0043 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0108 0.1445 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0405 0.1741
Trichomonas vaginalis phosphofructokinase, putative 0.0108 0.1445 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0029 0.0043 0.5
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0108 0.1445 0.1445
Echinococcus multilocularis apoptotic protease activating factor 1 0.0124 0.1728 1
Schistosoma mansoni 6-phosphofructokinase 0.0108 0.1445 0.8235
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0029 0.0043 0.5
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0108 0.1445 0.5
Loa Loa (eye worm) 6-phosphofructokinase 0.0108 0.1445 0.8235
Loa Loa (eye worm) hypothetical protein 0.0124 0.1728 1
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0029 0.0043 0.5
Entamoeba histolytica phosphofructokinase, putative 0.0108 0.1445 1
Brugia malayi 6-phosphofructokinase 0.0108 0.1445 0.8235
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0108 0.1445 1
Schistosoma mansoni 6-phosphofructokinase 0.0108 0.1445 0.8235
Echinococcus multilocularis caspase 2 0.0124 0.1728 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0029 0.0043 0.5
Echinococcus granulosus caspase 2 0.0124 0.1728 1
Entamoeba histolytica phosphofructokinase, putative 0.0108 0.1445 1
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0108 0.1445 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0405 0.1741
Entamoeba histolytica phosphofructokinase, putative 0.0108 0.1445 1
Onchocerca volvulus 0.0124 0.1728 0.5
Schistosoma mansoni caspase-7 (C14 family) 0.0124 0.1728 1
Brugia malayi Cell death protein 3 precursor 0.0124 0.1728 1
Brugia malayi hypothetical protein 0.0124 0.1728 1
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0108 0.1445 0.5
Trypanosoma brucei pteridine reductase 1 0.0588 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0405 0.1741
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0029 0.0043 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0108 0.1445 1
Brugia malayi 6-phosphofructokinase 0.0108 0.1445 0.8235
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0029 0.0043 0.5
Mycobacterium ulcerans 6-phosphofructokinase 0.0108 0.1445 0.5
Schistosoma mansoni hypothetical protein 0.0124 0.1728 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0405 0.1741
Loa Loa (eye worm) phosphofructokinase 0.0108 0.1445 0.8235
Schistosoma mansoni hypothetical protein 0.0098 0.1266 0.7115
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0029 0.0043 0.5
Echinococcus granulosus apoptotic protease activating factor 1 0.0124 0.1728 1
Trypanosoma brucei RNA helicase, putative 0.0092 0.1169 0.1169
Toxoplasma gondii phosphofructokinase PFKII 0.0029 0.0043 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0108 0.1445 1
Schistosoma mansoni hypothetical protein 0.0092 0.1169 0.6513
Loa Loa (eye worm) 6-phosphofructokinase 0.0108 0.1445 0.8235
Toxoplasma gondii 6-phosphofructokinase 0.0029 0.0043 0.5
Onchocerca volvulus Cell death protein 3 homolog 0.0124 0.1728 0.5

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.25 ug ml-1 In vitro antibacterial activity against Haemophilus influenzae A 21515 ChEMBL. 1992128
MIC (functional) = 0.5 ug ml-1 In vitro antibacterial activity against Escherichia coli A 15119 ChEMBL. 1992128
MIC (functional) = 0.5 ug ml-1 In vitro antibacterial activity against Enterobacter cloacae A 9656 ChEMBL. 1992128
MIC (functional) = 0.5 ug ml-1 In vitro antibacterial activity against Morganella morganii A 15153 ChEMBL. 1992128
MIC (functional) = 0.5 ug ml-1 In vitro antibacterial activity against Escherichia coli A 15119 ChEMBL. 1992128
MIC (functional) = 2 ug ml-1 In vitro antibacterial activity against Klebsiella pneumoniae A 9664 ChEMBL. 1992128
MIC (functional) = 2 ug ml-1 In vitro antibacterial activity (minimum inhibitory concentration) against Serratia marcescens A 20019. ChEMBL. 1992128
MIC (functional) = 4 ug ml-1 In vitro antibacterial activity against Staphylococcus aureus A 24227 ChEMBL. 1992128
MIC (functional) = 4 ug ml-1 In vitro antibacterial activity (minimum inhibitory concentration, MIC) against Proteus mirabilis A 9900 ChEMBL. 1992128
MIC (functional) = 8 ug ml-1 In vitro antibacterial activity (minimum inhibitory concentration, MIC) against Staphylococcus aureus A 9537. ChEMBL. 1992128
MIC (functional) = 8 ug ml-1 Compound was tested in vitro for its antibacterial activity (minimum inhibitory concentration, MIC) against Pseudomonas aeruginosa A 9843 ChEMBL. 1992128
MIC (functional) = 16 ug ml-1 In vitro antibacterial activity against Streptococcus pneumoniae A 9585 ChEMBL. 1992128
MIC (functional) = 16 ug ml-1 In vitro antibacterial activity against Enterococcus faecalis A 9809 ChEMBL. 1992128
MIC (functional) = 125 ug ml-1 Compound was tested in vitro for its antibacterial activity (minimum inhibitory concentration) against Bacteroides fragilis A 22862. ChEMBL. 1992128

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.