Detailed information for compound 1653748

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 400.378 | Formula: C14H23F2N2O5PS
  • H donors: 3 H acceptors: 5 LogP: 0.96 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1[nH]c(=O)n(cc1C)CCCCSCCCCC(P(=O)(O)O)(F)F
  • InChi: 1S/C14H23F2N2O5PS/c1-11-10-18(13(20)17-12(11)19)7-3-5-9-25-8-4-2-6-14(15,16)24(21,22)23/h10H,2-9H2,1H3,(H,17,19,20)(H2,21,22,23)
  • InChiKey: YSCAITJHRYGAQR-UHFFFAOYSA-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
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0239 0.0408 0.0408
Leishmania major extracellular receptor, putative 0.0239 0.0408 1
Trypanosoma brucei hypothetical protein, conserved 0.0116 0 0.5
Loa Loa (eye worm) glutamate receptor 0.2544 0.8051 0.8051
Echinococcus multilocularis receptor type guanylyl cyclase 0.0239 0.0408 0.0408
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0239 0.0408 0.0408
Echinococcus multilocularis glutamate receptor 2 0.0239 0.0408 0.0408
Trichomonas vaginalis D-aminoacylase, putative 0.0116 0 0.5
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0413 0.0984 0.1222
Onchocerca volvulus 0.0239 0.0408 0.4147
Trichomonas vaginalis esterase, putative 0.0116 0 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.2893 0.9207 1
Mycobacterium ulcerans hypothetical protein 0.0116 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0239 0.0408 0.0408
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0239 0.0408 0.0507
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0239 0.0408 0.0408
Echinococcus granulosus glutamate receptor 2 0.0239 0.0408 0.0408
Trypanosoma cruzi extracellular receptor, putative 0.0239 0.0408 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.2544 0.8051 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.3132 1 1
Echinococcus granulosus glutamate receptor 2 0.0239 0.0408 0.0408
Schistosoma mansoni metabotropic glutamate receptor 0.2131 0.6681 0.7257
Brugia malayi GH02984p 0.0403 0.0952 0.1183
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0652 0.1777 0.1777
Echinococcus multilocularis metabotropic glutamate receptor 2 0.2131 0.6681 0.6681
Brugia malayi Receptor family ligand binding region containing protein 0.0652 0.1777 0.2208
Schistosoma mansoni glutamate receptor NMDA 0.0239 0.0408 0.0443
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0239 0.0408 0.0408
Echinococcus granulosus metabotropic glutamate receptor 2 0.2131 0.6681 0.6681
Loa Loa (eye worm) hypothetical protein 0.0403 0.0952 0.0952
Schistosoma mansoni protein kinase 0.0239 0.0408 0.0443
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0652 0.1777 0.1777
Loa Loa (eye worm) hypothetical protein 0.0239 0.0408 0.0408
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.0239 0.0408 0.0408
Echinococcus granulosus nmda type glutamate receptor 0.0239 0.0408 0.0408
Mycobacterium ulcerans lipase LipD 0.0116 0 0.5
Loa Loa (eye worm) RGC/RGC protein kinase 0.0239 0.0408 0.0408
Mycobacterium leprae Probable lipase LipE 0.0116 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0239 0.0408 0.0408
Onchocerca volvulus 0.0239 0.0408 0.4147
Schistosoma mansoni hypothetical protein 0.0413 0.0984 0.1069
Loa Loa (eye worm) hypothetical protein 0.0239 0.0408 0.0408
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0116 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0116 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0413 0.0984 0.0984
Schistosoma mansoni high-affinity choline transporter 0.0403 0.0952 0.1034
Schistosoma mansoni metabotropic glutamate receptor 0.124 0.3727 0.4048
Echinococcus granulosus GPCR family 3 C terminal 0.0413 0.0984 0.0984
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0239 0.0408 0.0408
Brugia malayi metabotropic glutamate receptor type 2 0.124 0.3727 0.4629
Loa Loa (eye worm) hypothetical protein 0.0239 0.0408 0.0408
Echinococcus granulosus tyrosine kinase 0.0239 0.0408 0.0408
Echinococcus multilocularis GPCR, family 3, C terminal 0.0413 0.0984 0.0984
Echinococcus granulosus receptor type guanylyl cyclase 0.0239 0.0408 0.0408
Echinococcus multilocularis high affinity choline transporter 1 0.0403 0.0952 0.0952
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0413 0.0984 1
Echinococcus multilocularis glutamate receptor 2 0.0239 0.0408 0.0408
Onchocerca volvulus Poor gastrulation protein homolog 0.0413 0.0984 1
Mycobacterium ulcerans esterase/lipase LipP 0.0116 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0116 0 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0239 0.0408 0.0408
Loa Loa (eye worm) hypothetical protein 0.0239 0.0408 0.0408
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0239 0.0408 0.0408
Echinococcus multilocularis tyrosine kinase 0.0239 0.0408 0.0408
Loa Loa (eye worm) hypothetical protein 0.3132 1 1
Brugia malayi Guanylyl cyclase protein 23 0.0239 0.0408 0.0507
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.2305 0.7257 0.9015
Trichomonas vaginalis penicillin-binding protein, putative 0.0116 0 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0239 0.0408 0.0408
Schistosoma mansoni tyrosine kinase 0.0239 0.0408 0.0443
Brugia malayi Receptor family ligand binding region containing protein 0.0239 0.0408 0.0507
Echinococcus granulosus atrial natriuretic peptide receptor 0.0239 0.0408 0.0408
Loa Loa (eye worm) RGC/RGC protein kinase 0.0239 0.0408 0.0408
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0742 0.2076 1
Echinococcus granulosus high affinity choline transporter 1 0.0403 0.0952 0.0952
Loa Loa (eye worm) hypothetical protein 0.0652 0.1777 0.1777
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0239 0.0408 0.4147
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0239 0.0408 0.0408
Toxoplasma gondii ABC1 family protein 0.0116 0 0.5
Brugia malayi hypothetical protein 0.0239 0.0408 0.0507
Loa Loa (eye worm) RGC/RGC protein kinase 0.0239 0.0408 0.0408
Loa Loa (eye worm) glutamate receptor 0.1001 0.2933 0.2933
Trichomonas vaginalis D-aminoacylase, putative 0.0116 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0116 0 0.5
Mycobacterium ulcerans beta-lactamase 0.0116 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0239 0.0408 0.0408
Schistosoma mansoni tyrosine kinase 0.0239 0.0408 0.0443
Mycobacterium leprae conserved hypothetical protein 0.0116 0 0.5
Entamoeba histolytica hypothetical protein 0.0239 0.0408 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0239 0.0408 0.0408

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 40 % Inhibition of Escherichia coli thymidine phosphorylase at 100 uM incubated for 20 mins at room temperature followed by 5 mins incubation at 90 degC by HPLC analysis ChEMBL. 22372816
Inhibition (binding) = 78 % Inhibition of Escherichia coli thymidine phosphorylase at 1 mM incubated for 20 mins at room temperature followed by 5 mins incubation at 90 degC by HPLC analysis ChEMBL. 22372816

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.