Detailed information for compound 453962

Basic information

Technical information
  • TDR Targets ID: 453962
  • Name: 8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8 -triazaspiro[4.5]decan-4-one
  • MW: 390.306 | Formula: C20H21Cl2N3O
  • H donors: 1 H acceptors: 1 LogP: 4.39 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1CN1CCC2(CC1)C(=O)NCN2c1ccccc1)Cl
  • InChi: 1S/C20H21Cl2N3O/c21-17-7-4-8-18(22)16(17)13-24-11-9-20(10-12-24)19(26)23-14-25(20)15-5-2-1-3-6-15/h1-8H,9-14H2,(H,23,26)
  • InChiKey: KEDOVCNKPNVSAY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 8-(2,6-dichlorobenzyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens opioid receptor, kappa 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, mu 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, delta 1 Starlite/ChEMBL References
Homo sapiens opiate receptor-like 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_139759 All targets in OG5_139759
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_139759 All targets in OG5_139759
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis growth hormone secretagogue receptor type 1 opiate receptor-like 1 370 aa 349 aa 22.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans isocitrate lyase AceAb 0.0368 0.5594 0.5
Mycobacterium leprae PROBABLE ISOCITRATE LYASE AceA (ISOCITRASE) (ISOCITRATASE) (ICL) 0.0368 0.5594 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0027 0 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.0027 0 0.5
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.0368 0.5594 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0027 0 0.5
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.0368 0.5594 0.5
Mycobacterium ulcerans isocitrate lyase Icl 0.0368 0.5594 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0027 0 0.5
Trypanosoma brucei RNA helicase, putative 0.008 0.0866 1
Giardia lamblia Rrm3p helicase 0.0027 0 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0027 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0636 1 1
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.0368 0.5594 0.5
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0338 0.5097 0.5097
Entamoeba histolytica hypothetical protein, conserved 0.0027 0 0.5
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0338 0.5097 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0338 0.5097 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0027 0 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0338 0.5097 0.5097
Schistosoma mansoni hypothetical protein 0.008 0.0866 0.1699
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0338 0.5097 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0027 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.3 nM Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane ChEMBL. 17289383
Ki (binding) = 2.3 nM Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane ChEMBL. 17289383
Ki (binding) = 2.3 nM Displacement of [125I]nociceptin from human NOP expressed in CHO cells ChEMBL. 19147350
Ki (binding) = 29 nM Displacement of [125I]diprenorphine from human MOP expressed in CHO cells ChEMBL. 19147350
Ki (binding) = 29.5 nM Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane ChEMBL. 17289383
Ki (binding) = 29.5 nM Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane ChEMBL. 17289383
Ki (binding) = 52 nM Displacement of [125I]diprenorphine from human KOP expressed in CHO cells ChEMBL. 19147350
Ki (binding) = 52.3 nM Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane ChEMBL. 17289383
Ki (binding) = 52.3 nM Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane ChEMBL. 17289383
Ki (binding) = 1633 nM Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane ChEMBL. 17289383
Ki (binding) = 1633 nM Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane ChEMBL. 17289383
Ki (binding) = 1633 nM Displacement of [125I]diprenorphine from human DOP expressed in CHO cells ChEMBL. 19147350

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.