Detailed information for compound 115798

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 241.252 | Formula: C13H14F3N
  • H donors: 1 H acceptors: 0 LogP: 2.76 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: N[C@H]1C2CCC1c1c(C2)cccc1C(F)(F)F
  • InChi: 1S/C13H14F3N/c14-13(15,16)10-3-1-2-7-6-8-4-5-9(11(7)10)12(8)17/h1-3,8-9,12H,4-6,17H2/t8?,9?,12-/m0/s1
  • InChiKey: FNNWVHKNBUNHFU-KWPJZBAWSA-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
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0515 0.5153 1
Schistosoma mansoni serine/threonine protein kinase 0.0082 0.0523 0.0523
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0082 0.0523 0.0392
Entamoeba histolytica protein kinase, putative 0.0082 0.0523 1
Chlamydia trachomatis dihydrofolate reductase 0.0969 1 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0515 0.5153 0.5
Entamoeba histolytica hypothetical protein 0.0082 0.0523 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0054 0.0224 0.0089
Brugia malayi hypothetical protein 0.0055 0.0235 0.0235
Schistosoma mansoni jumonji/arid domain-containing protein 0.0054 0.0224 0.0224
Entamoeba histolytica protein kinase, putative 0.0082 0.0523 1
Entamoeba histolytica protein kinase domain containing protein 0.0082 0.0523 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0515 0.5153 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0046 0.0136 0.0136
Echinococcus granulosus p2X purinoceptor 4 0.0174 0.1508 0.1508
Echinococcus granulosus dual specificity 0.0082 0.0523 0.0523
Echinococcus granulosus p2X purinoceptor 4 0.0174 0.1508 0.1508
Echinococcus multilocularis dihydrofolate reductase 0.0969 1 1
Schistosoma mansoni P2X receptor subunit 0.0174 0.1508 0.1508
Schistosoma mansoni dihydrofolate reductase 0.0969 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0046 0.0136 0.0136
Brugia malayi Dihydrofolate reductase 0.0969 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0969 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.0519 0.0388
Schistosoma mansoni jumonji/arid domain-containing protein 0.0054 0.0224 0.0224
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0969 1 1
Echinococcus multilocularis p2X purinoceptor 4 0.0174 0.1508 0.1508
Echinococcus granulosus thymidylate synthase 0.0116 0.0883 0.0883
Echinococcus multilocularis thymidylate synthase 0.0116 0.0883 0.0883
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0969 1 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0054 0.0224 0.0224
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0116 0.0883 0.0664
Echinococcus granulosus dihydrofolate reductase 0.0969 1 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0082 0.0523 0.0587
Echinococcus multilocularis dual specificity 0.0082 0.0523 0.0523
Brugia malayi jmjC domain containing protein 0.0054 0.0224 0.0224
Schistosoma mansoni P2X receptor subunit 0.0174 0.1508 0.1508
Schistosoma mansoni P2X receptor subunit 0.0174 0.1508 0.1508
Onchocerca volvulus 0.0116 0.0883 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0515 0.5153 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0116 0.0883 0.0883
Loa Loa (eye worm) dihydrofolate reductase 0.0969 1 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0082 0.0523 0.0587
Echinococcus granulosus p2X purinoceptor 4 0.0174 0.1508 0.1508
Echinococcus granulosus lysine specific demethylase 5A 0.0054 0.0224 0.0224
Schistosoma mansoni jumonji domain containing protein 0.0054 0.0224 0.0224
Loa Loa (eye worm) thymidylate synthase 0.0116 0.0883 0.0757
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0054 0.0224 0.0224
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0054 0.0224 0.0224
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0515 0.5153 1
Echinococcus multilocularis p2X purinoceptor 4 0.0174 0.1508 0.1508
Brugia malayi Protein kinase domain containing protein 0.0082 0.0523 0.0523
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0515 0.5153 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0174 0.1508 0.1508
Brugia malayi thymidylate synthase 0.0116 0.0883 0.0883
Loa Loa (eye worm) hypothetical protein 0.0082 0.0519 0.0388
Brugia malayi jmjC domain containing protein 0.0054 0.0224 0.0224
Schistosoma mansoni P2X receptor subunit 0.0174 0.1508 0.1508
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.0235 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 191 uM Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay ChEMBL. 3681889
Ki (binding) = 191 uM Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay ChEMBL. 3681889

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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