Detailed information for compound 52653

Basic information

Technical information
  • TDR Targets ID: 52653
  • Name: 7-azido-3-(fluoromethyl)-1,2,3,4-tetrahydrois oquinoline
  • MW: 206.22 | Formula: C10H11FN4
  • H donors: 1 H acceptors: 0 LogP: 2.67 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: FCC1NCc2c(C1)ccc(c2)N=[N+]=[N-]
  • InChi: 1S/C10H11FN4/c11-5-10-3-7-1-2-9(14-15-12)4-8(7)6-13-10/h1-2,4,10,13H,3,5-6H2
  • InChiKey: GXRFPLDHBNRCFW-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Phenylethanolamine N-methyltransferase Starlite/ChEMBL References
Homo sapiens phenylethanolamine N-methyltransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein Phenylethanolamine N-methyltransferase   283 aa 245 aa 26.5 %
Brugia malayi NNMT/PNMT/TEMT family protein Phenylethanolamine N-methyltransferase   283 aa 254 aa 26.0 %
Brugia malayi NNMT/PNMT/TEMT family protein phenylethanolamine N-methyltransferase 282 aa 257 aa 26.5 %
Onchocerca volvulus Putative Werner syndrome ATP-dependent helicase homolog 1 Phenylethanolamine N-methyltransferase   283 aa 254 aa 27.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis glucosylceramidase, putative 0.0259 0.2953 1
Schistosoma mansoni hypothetical protein 0.0171 0.1417 1
Trichomonas vaginalis glucosylceramidase, putative 0.0179 0.1569 0.1027
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0259 0.2953 0.2953
Onchocerca volvulus Glucosylceramidase homolog 0.017 0.141 1
Schistosoma mansoni hypothetical protein 0.0171 0.1417 1
Loa Loa (eye worm) hypothetical protein 0.0667 1 1
Loa Loa (eye worm) hypothetical protein 0.0117 0.0497 0.0497
Trichomonas vaginalis glucosylceramidase, putative 0.0259 0.2953 1
Trichomonas vaginalis glucosylceramidase, putative 0.0259 0.2953 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0259 0.2953 0.2953
Trichomonas vaginalis glucosylceramidase, putative 0.0179 0.1569 0.1027
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0667 1 1
Loa Loa (eye worm) hypothetical protein 0.0667 1 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0089 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0259 0.2953 1
Echinococcus multilocularis geminin 0.0171 0.1417 1
Trichomonas vaginalis glucosylceramidase, putative 0.0259 0.2953 1
Trichomonas vaginalis glucosylceramidase, putative 0.0259 0.2953 1
Echinococcus granulosus geminin 0.0171 0.1417 1
Brugia malayi Protein kinase domain containing protein 0.0117 0.0497 0.0497

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.7 uM Affinity for bovine Phenylethanolamine N-Methyltransferase (PNMT) ChEMBL. 10479290
Ki (binding) = 1.7 uM Inhibitory constant against bovine phenylethanolamine N-methyltransferase ChEMBL. 11412985
Ki (binding) = 1.7 uM Affinity for bovine Phenylethanolamine N-Methyltransferase (PNMT) ChEMBL. 10479290
Ki (binding) = 1.7 uM Inhibitory constant against bovine phenylethanolamine N-methyltransferase ChEMBL. 11412985
Ki (binding) = 3.5 uM Inhibitory constant against human phenylethanolamine N-methyltransferase overexpressed in E. coli ChEMBL. 11412985
Ki (binding) = 3.5 uM Inhibitory constant against human phenylethanolamine N-methyltransferase overexpressed in E. coli ChEMBL. 11412985
Ki (binding) = 47 uM Compound was tested in vitro for its affinity towards rat Alpha-2 adrenergic receptor ChEMBL. 10479290
Ki (binding) = 47 uM Compound was tested in vitro for its affinity towards rat Alpha-2 adrenergic receptor ChEMBL. 10479290
Ratio (binding) = 2.1 Ki ratio of human versus bovine phenylethanolamine N-methyltransferase ChEMBL. 11412985
Ratio (binding) = 28 Ratio for binding affinity towards alpha2 adenoceptor to PNMT ChEMBL. 10479290

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

2 literature references were collected for this gene.

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