Detailed information for compound 822608

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 396.481 | Formula: C21H21FN4OS
  • H donors: 1 H acceptors: 3 LogP: 4.57 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccccc1F)N1CC2CC1CC2
  • InChi: 1S/C21H21FN4OS/c1-12-17-19(23-9-14-4-2-3-5-16(14)22)24-11-25-20(17)28-18(12)21(27)26-10-13-6-7-15(26)8-13/h2-5,11,13,15H,6-10H2,1H3,(H,23,24,25)
  • InChiKey: BGZIKIPWNMNJNR-UHFFFAOYSA-N  

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
Echinococcus granulosus glutamate NMDA receptor subunit 0.0483 0.6185 0.8753
Trichomonas vaginalis set domain proteins, putative 0.0233 0.2243 0.5
Schistosoma mansoni ATP-binding cassette transporter 0.0208 0.1853 0.2996
Echinococcus multilocularis glutamate receptor NMDA 0.0237 0.2305 0.3262
Echinococcus granulosus nmda type glutamate receptor 0.0384 0.4626 0.6547
Schistosoma mansoni glutamate receptor AMPA 0.0208 0.1853 0.2996
Brugia malayi Glutamate receptor 1 precursor 0.0208 0.1853 0.1845
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0539 0.7066 1
Schistosoma mansoni glutamate receptor kainate 0.0208 0.1853 0.2996
Echinococcus granulosus glutamate receptor NMDA 0.0237 0.2305 0.3262
Schistosoma mansoni glutamate receptor AMPA 0.0208 0.1853 0.2996
Schistosoma mansoni lysosomal Pro-Xaa carboxypeptidase (S28 family) 0.0092 0.001 0.0016
Echinococcus granulosus nmda type glutamate receptor 0.0271 0.2843 0.4024
Loa Loa (eye worm) glutamate receptor 2 0.0208 0.1853 0.1845
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0243 0.2392 0.3385
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0205 0.1797 0.1789
Loa Loa (eye worm) hypothetical protein 0.0429 0.5329 0.5324
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0243 0.2392 0.3385
Echinococcus granulosus glutamate receptor 2 0.0152 0.0957 0.1354
Echinococcus multilocularis glutamate receptor 2 0.0243 0.2392 0.3385
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0092 0.001 0.0014
Echinococcus multilocularis nmda type glutamate receptor 0.0271 0.2843 0.4024
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0243 0.2392 0.3385
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0147 0.0887 0.1255
Echinococcus granulosus tm gpcr rhodopsin 0.0539 0.7066 1
Brugia malayi Pre-SET motif family protein 0.0205 0.1797 0.1789
Loa Loa (eye worm) hypothetical protein 0.0725 1 1
Schistosoma mansoni glutamate receptor NMDA 0.0483 0.6185 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0725 1 0.5
Schistosoma mansoni glutamate receptor NMDA 0.048 0.6131 0.9912
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0243 0.2392 0.3385
Echinococcus multilocularis glutamate receptor 2 0.0208 0.1853 0.2623
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0243 0.2392 0.3385
Echinococcus multilocularis glutamate receptor 2 0.0152 0.0957 0.1354
Schistosoma mansoni glutamate receptor kainate 0.0208 0.1853 0.2996
Schistosoma mansoni glutamate receptor kainate 0.0208 0.1853 0.2996
Echinococcus multilocularis nmda type glutamate receptor 0.0384 0.4626 0.6547
Brugia malayi Glutamate receptor 2 precursor 0.0208 0.1853 0.1845
Echinococcus granulosus glutamate receptor 2 0.0243 0.2392 0.3385
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0243 0.2392 0.3385
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0092 0.001 0.0014
Onchocerca volvulus 0.0233 0.2243 0.5
Loa Loa (eye worm) hypothetical protein 0.0371 0.441 0.4404
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0243 0.2392 0.3385
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0243 0.2392 0.3385
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0483 0.6185 0.8753
Leishmania major C-8 sterol isomerase-like protein 0.0725 1 0.5
Loa Loa (eye worm) glutamate receptor 1 0.0208 0.1853 0.1845
Loa Loa (eye worm) hypothetical protein 0.0429 0.5329 0.5324
Trypanosoma brucei C-8 sterol isomerase, putative 0.0725 1 0.5

Activities

No activities found for this compound.

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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