Detailed information for compound 115161

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-/m1/s1
  • InChiKey: FNNWVHKNBUNHFU-SHVIVCPWSA-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 multilocularis Transcription factor, JmjC domain containing protein 0.0054 0.0224 0.0224
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0082 0.0523 0.0392
Loa Loa (eye worm) hypothetical protein 0.0082 0.0519 0.0388
Schistosoma mansoni serine/threonine protein kinase 0.0082 0.0523 0.0523
Brugia malayi thymidylate synthase 0.0116 0.0883 0.0883
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0515 0.5153 1
Echinococcus granulosus dihydrofolate reductase 0.0969 1 1
Echinococcus multilocularis thymidylate synthase 0.0116 0.0883 0.0883
Brugia malayi Protein kinase domain containing protein 0.0082 0.0523 0.0523
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0515 0.5153 1
Schistosoma mansoni P2X receptor subunit 0.0174 0.1508 0.1508
Brugia malayi jmjC domain containing protein 0.0054 0.0224 0.0224
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0515 0.5153 0.5
Schistosoma mansoni jumonji domain containing protein 0.0054 0.0224 0.0224
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0116 0.0883 0.0883
Loa Loa (eye worm) jmjC domain-containing protein 0.0054 0.0224 0.0089
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0054 0.0224 0.0224
Echinococcus multilocularis dihydrofolate reductase 0.0969 1 1
Brugia malayi Dihydrofolate reductase 0.0969 1 1
Schistosoma mansoni P2X receptor subunit 0.0174 0.1508 0.1508
Schistosoma mansoni jumonji/arid domain-containing protein 0.0054 0.0224 0.0224
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0116 0.0883 0.0664
Entamoeba histolytica protein kinase, putative 0.0082 0.0523 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0969 1 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0082 0.0523 0.0587
Onchocerca volvulus 0.0116 0.0883 0.5
Loa Loa (eye worm) hypothetical protein 0.0082 0.0519 0.0388
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0046 0.0136 0.0136
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0515 0.5153 0.5
Schistosoma mansoni dihydrofolate reductase 0.0969 1 1
Echinococcus granulosus p2X purinoceptor 4 0.0174 0.1508 0.1508
Entamoeba histolytica protein kinase, putative 0.0082 0.0523 1
Echinococcus granulosus p2X purinoceptor 4 0.0174 0.1508 0.1508
Echinococcus multilocularis p2X purinoceptor 4 0.0174 0.1508 0.1508
Brugia malayi Calcitonin receptor-like protein seb-1 0.0046 0.0136 0.0136
Entamoeba histolytica hypothetical protein 0.0082 0.0523 1
Brugia malayi jmjC domain containing protein 0.0054 0.0224 0.0224
Echinococcus granulosus lysine specific demethylase 5A 0.0054 0.0224 0.0224
Schistosoma mansoni P2X receptor subunit 0.0174 0.1508 0.1508
Echinococcus multilocularis lysine specific demethylase 5A 0.0054 0.0224 0.0224
Chlamydia trachomatis dihydrofolate reductase 0.0969 1 0.5
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0082 0.0523 0.0587
Brugia malayi hypothetical protein 0.0055 0.0235 0.0235
Schistosoma mansoni P2X receptor subunit 0.0174 0.1508 0.1508
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.0235 0.5
Echinococcus multilocularis dual specificity 0.0082 0.0523 0.0523
Echinococcus granulosus dual specificity 0.0082 0.0523 0.0523
Echinococcus granulosus p2X purinoceptor 4 0.0174 0.1508 0.1508
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0515 0.5153 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0969 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0515 0.5153 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0969 1 1
Echinococcus multilocularis p2X purinoceptor 4 0.0174 0.1508 0.1508
Loa Loa (eye worm) thymidylate synthase 0.0116 0.0883 0.0757
Echinococcus multilocularis p2X purinoceptor 4 0.0174 0.1508 0.1508
Echinococcus granulosus thymidylate synthase 0.0116 0.0883 0.0883
Loa Loa (eye worm) dihydrofolate reductase 0.0969 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0054 0.0224 0.0224
Entamoeba histolytica protein kinase domain containing protein 0.0082 0.0523 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 51.1 uM Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay ChEMBL. 3681889
Ki (binding) = 51.1 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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