Detailed information for compound 209147

Basic information

Technical information
  • TDR Targets ID: 209147
  • Name: (5S,8S)-6-[(2-methoxyphenyl)methyl]-8-phenyl- 1,6-diazabicyclo[3.2.1]octane
  • MW: 308.417 | Formula: C20H24N2O
  • H donors: 0 H acceptors: 0 LogP: 3.72 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1CN1CN2[C@H]([C@@H]1CCC2)c1ccccc1
  • InChi: 1S/C20H24N2O/c1-23-19-12-6-5-10-17(19)14-22-15-21-13-7-11-18(22)20(21)16-8-3-2-4-9-16/h2-6,8-10,12,18,20H,7,11,13-15H2,1H3/t18-,20-/m0/s1
  • InChiKey: FIBILZWMDFTWPK-ICSRJNTNSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (5S,8S)-6-o-anisyl-8-phenyl-1,6-diazabicyclo[3.2.1]octane
  • (5S,8S)-6-(2-methoxybenzyl)-8-phenyl-1,6-diazabicyclo[3.2.1]octane

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tachykinin receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770
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
Loa Loa (eye worm) dihydrofolate reductase 0.667 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.3948 0.5899 0.5
Brugia malayi Protein kinase domain containing protein 0.0163 0.0195 0.0195
Echinococcus multilocularis dihydrofolate reductase 0.667 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1117 0.1632 0.1626
Schistosoma mansoni serine/threonine protein kinase 0.0163 0.0195 0.0188
Brugia malayi Dihydrofolate reductase 0.667 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.3948 0.5899 1
Entamoeba histolytica protein kinase, putative 0.0038 0.0007 0.5
Brugia malayi hypothetical protein 0.0531 0.075 0.075
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1117 0.1632 0.0954
Onchocerca volvulus 0.1117 0.1632 0.5
Echinococcus granulosus serine:threonine protein kinase Chk2 0.0038 0.0007 0.0000022548
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.3948 0.5899 0.5
Loa Loa (eye worm) thymidylate synthase 0.1117 0.1632 0.1632
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.3948 0.5899 0.5
Echinococcus multilocularis thymidylate synthase 0.1117 0.1632 0.1626
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.667 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.667 1 1
Entamoeba histolytica protein kinase, putative 0.0038 0.0007 0.5
Brugia malayi thymidylate synthase 0.1117 0.1632 0.1632
Echinococcus granulosus dihydrofolate reductase 0.667 1 1
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0163 0.0195 0.0195
Echinococcus multilocularis serine:threonine protein kinase Chk2 0.0038 0.0007 0.0000022548
Schistosoma mansoni dihydrofolate reductase 0.667 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0531 0.075 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.667 1 1
Chlamydia trachomatis dihydrofolate reductase 0.667 1 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.3948 0.5899 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.3948 0.5899 0.5
Echinococcus granulosus thymidylate synthase 0.1117 0.1632 0.1626

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.21 Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 cells using [125I]-Bolton-Hunter SP. ChEMBL. 9733486
Log IC50 (binding) = 9.21 M Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 cells using [125I]-Bolton-Hunter SP. ChEMBL. 9733486

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.

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