Detailed information for compound 349316

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 310.476 | Formula: C21H30N2
  • H donors: 1 H acceptors: 0 LogP: 4.87 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ccc2c(c1)[C@]13CCCCC3[C@H](C2)N(CC1)CC1CCC1
  • InChi: 1S/C21H30N2/c22-17-8-7-16-12-20-18-6-1-2-9-21(18,19(16)13-17)10-11-23(20)14-15-4-3-5-15/h7-8,13,15,18,20H,1-6,9-12,14,22H2/t18?,20-,21-/m1/s1
  • InChiKey: HXKMQQLYEGWJQB-VTVVEXCCSA-N  


Substructure search Similarity search

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
Giardia lamblia PcnA 0.0031 0.0152 0.5
Trichomonas vaginalis proliferating cell nuclear antigen, putative 0.0031 0.0152 0.5
Brugia malayi Calcium binding EGF domain containing protein 0.0041 0.0312 0.0767
Trichomonas vaginalis proliferating cell nuclear antigen, putative 0.0031 0.0152 0.5
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0041 0.0312 0.0799
Loa Loa (eye worm) proliferating cell nuclear antigen 0.0031 0.0152 0.039
Schistosoma mansoni thyroid hormone receptor 0.0154 0.2149 1
Plasmodium falciparum proliferating cell nuclear antigen 1 0.0031 0.0152 0.5
Schistosoma mansoni proliferating cell nuclear antigen 0.0031 0.0152 0.0708
Brugia malayi Nuclear hormone receptor-like 1 0.0263 0.3908 0.96
Leishmania major proliferative cell nuclear antigen (PCNA), putative 0.0031 0.0152 0.5
Echinococcus granulosus Tolloid protein 1 0.0041 0.0312 0.0312
Echinococcus multilocularis fibrillin 1 0.0041 0.0312 0.0312
Echinococcus multilocularis expressed protein 0.0365 0.5566 0.5566
Echinococcus multilocularis laminin 0.0041 0.0312 0.0312
Toxoplasma gondii calcium binding egf domain-containing protein 0.0041 0.0312 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0312 0.0799
Echinococcus multilocularis thyroid hormone receptor alpha 0.0154 0.2149 0.2149
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0133 0.1804 0.1804
Echinococcus granulosus expressed protein 0.0365 0.5566 0.5566
Trypanosoma cruzi proliferative cell nuclear antigen (PCNA), putative 0.0031 0.0152 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0273 0.407 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0041 0.0312 0.0799
Loa Loa (eye worm) hypothetical protein 0.0262 0.3888 0.995
Onchocerca volvulus Arrow homolog 0.0041 0.0312 1
Echinococcus multilocularis proliferating cell nuclear antigen 0.0031 0.0152 0.0152
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0026 0.0074 0.0074
Schistosoma mansoni proliferating cell nuclear antigen 0.0031 0.0152 0.0708
Loa Loa (eye worm) hypothetical protein 0.0041 0.0312 0.0799
Echinococcus granulosus laminin 0.0041 0.0312 0.0312
Entamoeba histolytica proliferating cell nuclear antigen, putative 0.0031 0.0152 0.5
Echinococcus multilocularis Tolloid protein 1 0.0041 0.0312 0.0312
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0041 0.0312 0.0799
Loa Loa (eye worm) hypothetical protein 0.0041 0.0312 0.0799
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0041 0.0312 0.1452
Schistosoma mansoni thyroid hormone receptor 0.0154 0.2149 1
Trypanosoma brucei proliferative cell nuclear antigen (PCNA), putative 0.0031 0.0152 0.5
Schistosoma mansoni hypothetical protein 0.0133 0.1804 0.8394
Loa Loa (eye worm) hypothetical protein 0.0041 0.0312 0.0799
Brugia malayi Fibulin-1 precursor 0.0041 0.0312 0.0767
Trypanosoma cruzi proliferative cell nuclear antigen (PCNA), putative 0.0031 0.0152 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0312 0.0799
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0639 1 1
Echinococcus multilocularis nmda type glutamate receptor 0.0026 0.0074 0.0074
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0263 0.3908 1
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0041 0.0312 0.0767
Brugia malayi proliferating cell nuclear antigen (PCNA) 0.0031 0.0152 0.0374
Echinococcus granulosus nmda type glutamate receptor 0.0026 0.0074 0.0074
Brugia malayi Nuclear hormone receptor-like 1 0.0263 0.3908 0.96
Toxoplasma gondii calcium binding egf domain-containing protein 0.0041 0.0312 1
Echinococcus granulosus proliferating cell nuclear antigen 0.0031 0.0152 0.0152
Schistosoma mansoni egf-like domain protein 0.0041 0.0312 0.1452
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0133 0.1804 0.1804
Plasmodium vivax proliferating cell nuclear antigen, putative 0.0031 0.0152 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.8 nM Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells ChEMBL. 16392810
Ki (binding) = 3.7 nM Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells ChEMBL. 16392810
Ki (binding) = 180 nM Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells ChEMBL. 16392810
Ratio Ki (binding) = 2 Selectivity for human kappa opioid receptor over mu opioid receptor ChEMBL. 16392810
Ratio Ki (binding) = 100 Selectivity for human kappa opioid receptor over delta opioid receptor ChEMBL. 16392810

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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