Detailed information for compound 1035717

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 399.366 | Formula: C19H31BrN2O2
  • H donors: 1 H acceptors: 2 LogP: 3.69 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(c1ccc(cc1)C(=O)CC1CCN(CC1)CC1CC1)C.Br.O
  • InChi: 1S/C19H28N2O.BrH.H2O/c1-20(2)18-7-5-17(6-8-18)19(22)13-15-9-11-21(12-10-15)14-16-3-4-16;;/h5-8,15-16H,3-4,9-14H2,1-2H3;1H;1H2
  • InChiKey: SKAMEXAFLYMZQW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus 5-hydroxytryptamine (serotonin) receptor 2B Starlite/ChEMBL References
Mus musculus 5-hydroxytryptamine (serotonin) receptor 2A References
Mus musculus 5-hydroxytryptamine (serotonin) receptor 2C References
Mus musculus sigma non-opioid intracellular receptor 1 Starlite/ChEMBL References
Mus musculus dopamine receptor D2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei gambiense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania infantum C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Brugia malayi ERG2 and Sigma1 receptor like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania mexicana C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania major C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania donovani C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
Trypanosoma cruzi C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Echinococcus granulosus hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Echinococcus multilocularis conserved hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
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
Schistosoma mansoni thyroid hormone receptor 0.0954 1 1
Loa Loa (eye worm) hypothetical protein 0.0504 0.1071 0.1071
Echinococcus multilocularis thyroid hormone receptor alpha 0.0954 1 1
Loa Loa (eye worm) hypothetical protein 0.0954 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0954 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0954 1 1
Brugia malayi hypothetical protein 0.0504 0.1071 0.1071
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0954 1 1
Brugia malayi nuclear hormone receptor 0.0954 1 1
Brugia malayi steroid hormone receptor 0.0954 1 1
Loa Loa (eye worm) hypothetical protein 0.0504 0.1071 0.1071
Brugia malayi nuclear receptor NHR-88 0.0954 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0954 1 1
Onchocerca volvulus 0.0954 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0504 0.1071 0.1071
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0954 1 1
Loa Loa (eye worm) hypothetical protein 0.0954 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0954 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0954 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0954 1 1
Loa Loa (eye worm) hypothetical protein 0.0954 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0504 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0504 0.1071 0.1071
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0954 1 1
Loa Loa (eye worm) hypothetical protein 0.0954 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0504 0.1071 0.1071
Schistosoma mansoni RAR-like nuclear receptor 0.0954 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0504 0.1071 0.1071
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0954 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0954 1 1
Brugia malayi Serotonin receptor 0.0567 0.2322 0.2322
Echinococcus multilocularis conserved hypothetical protein 0.0833 0.7605 0.7605
Loa Loa (eye worm) hypothetical protein 0.0954 1 1
Brugia malayi hypothetical protein 0.0504 0.1071 0.1071
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0954 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0954 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0954 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0954 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0954 1 1
Schistosoma mansoni nuclear hormone receptor 0.0954 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0954 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0954 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0954 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0954 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0954 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0954 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0954 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0954 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0504 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0954 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0504 0.1071 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0954 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0954 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0954 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0954 1 1
Loa Loa (eye worm) hypothetical protein 0.0954 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0954 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0954 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0954 1 1
Brugia malayi nuclear receptor RXR 0.0504 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0954 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0954 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0954 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0954 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0954 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0954 1 1
Echinococcus granulosus hypothetical protein 0.0845 0.7833 0.7833
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0954 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0954 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0954 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0954 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0954 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0954 1 1
Loa Loa (eye worm) hypothetical protein 0.0954 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0954 1 1
Loa Loa (eye worm) hypothetical protein 0.0504 0.1071 0.1071
Loa Loa (eye worm) steroid hormone receptor 0.0954 1 1
Loa Loa (eye worm) hypothetical protein 0.0504 0.1071 0.1071
Schistosoma mansoni thyroid hormone receptor 0.0954 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0954 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0504 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0954 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0954 1 1
Echinococcus granulosus FTZ F1 alpha 0.0954 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0954 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0954 1 1
Schistosoma mansoni coup transcription factor 0.0954 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0954 1 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 30 mg kg-1 Oral potency tested by using anti-mescaline test ChEMBL. 1360026
IC50 (binding) > 10000 nM In vitro binding affinity towards dopamine receptor D2 ChEMBL. 1360026
Ki (binding) = 33 nM In vitro binding affinity for the mouse sigma opioid receptor ChEMBL. 1360026
Ki (binding) = 559 nM In vitro binding affinity for serotonin 5-hydroxytryptamine (5-HT) 2 receptors ChEMBL. 1360026

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.

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