Detailed information for compound 368897

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 352.47 | Formula: C22H28N2O2
  • H donors: 0 H acceptors: 0 LogP: 2.47 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O1CCN(CC1)Cc1ccc(cc1)c1ccc(cc1)CN1CCOCC1
  • InChi: 1S/C22H28N2O2/c1-5-21(6-2-19(1)17-23-9-13-25-14-10-23)22-7-3-20(4-8-22)18-24-11-15-26-16-12-24/h1-8H,9-18H2
  • InChiKey: PWCUKEUQZRNKBH-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
Rattus norvegicus Histamine H3 receptor Starlite/ChEMBL References
Homo sapiens histamine receptor H3 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) hypothetical protein Histamine H3 receptor   445 aa 384 aa 22.4 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H3 receptor   445 aa 405 aa 25.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Giardia lamblia Hypothetical protein 0.1564 0.5831 0.5
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0045 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0045 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0045 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0045 0 0.5
Schistosoma mansoni 6-phosphofructokinase 0.265 1 1
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0045 0 0.5
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0045 0 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1564 0.5831 1
Mycobacterium leprae conserved hypothetical protein 0.0045 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0045 0 0.5
Toxoplasma gondii phosphoglycerate mutase 0.0045 0 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0045 0 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0045 0 0.5
Mycobacterium leprae probable isochorismate synthase EntC 0.0045 0 0.5
Plasmodium falciparum phosphoglycerate mutase, putative 0.0045 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.265 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1131 0.4169 0.4169
Trichomonas vaginalis conserved hypothetical protein 0.0045 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.1131 0.4169 0.4169
Toxoplasma gondii phosphoglycerate mutase family protein 0.0045 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.2605 0.9828 0.9828
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1131 0.4169 0.4169
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2605 0.9828 0.9828
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0045 0 0.5
Treponema pallidum phosphoglyceromutase 0.0045 0 0.5
Loa Loa (eye worm) hypothetical protein 0.265 1 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1564 0.5831 1
Toxoplasma gondii phosphoglycerate mutase family protein 0.0045 0 0.5
Giardia lamblia Hypothetical protein 0.1564 0.5831 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0045 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.265 1 1
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0045 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0045 0 0.5
Plasmodium vivax phosphoglucomutase-2, putative 0.0045 0 0.5
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0045 0 0.5
Mycobacterium ulcerans hypothetical protein 0.1564 0.5831 1
Trichomonas vaginalis conserved hypothetical protein 0.0045 0 0.5
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0045 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2605 0.9828 0.9828
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0045 0 0.5
Plasmodium falciparum phosphoglucomutase-2 0.0045 0 0.5
Plasmodium vivax phosphoglycerate mutase, putative 0.0045 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.265 1 1
Mycobacterium leprae Possible phosphoglycerate mutase 0.0045 0 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0045 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2605 0.9828 0.9828
Mycobacterium leprae conserved hypothetical protein 0.0045 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1131 0.4169 0.4169
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.265 1 1
Mycobacterium leprae conserved hypothetical protein 0.0045 0 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0045 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0045 0 0.5
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.265 1 1
Loa Loa (eye worm) hypothetical protein 0.1519 0.566 0.566
Onchocerca volvulus 0.265 1 1
Mycobacterium tuberculosis Conserved protein 0.0045 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2605 0.9828 0.9828
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0045 0 0.5
Brugia malayi GnHR receptor homolog 0.2415 0.9098 1
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0045 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Displacement of [3H]RAMHA from human histamine H4 receptor expressed in SK-N-MC cells at upto 10 uM ChEMBL. 18976927
Activity (functional) Antagonist activity at histamine H1 receptor in guinea pig terminal ileum at upto 10 uM ChEMBL. 18976927
Activity (functional) Antagonist activity at histamine H2 receptor in guinea pig atrium assessed as changes in rate of spontaneous beat at upto 10 uM ChEMBL. 18976927
Activity (functional) Activity at histamine H2 receptor in isolated guinea pig atrium up to 10 uM ChEMBL. 16713264
Activity (functional) Activity at histamine H1 receptor in isolated guinea pig ileum up to 10 uM ChEMBL. 16713264
Activity (binding) Inhibition of acetylcholinesterase in Wistar rat brain homogenate at upto 10 uM by Ellman's method ChEMBL. 18976927
Activity (functional) Activity at histamine H3 receptor assessed as RAMHA-induced inhibition of electrically-stimulated guinea pig isolated ileum ChEMBL. 16713264
Activity (functional) 0 Activity at histamine H3 receptor assessed as RAMHA-induced inhibition of electrically-stimulated guinea pig isolated ileum ChEMBL. 16713264
Activity (functional) 0 Activity at histamine H2 receptor in isolated guinea pig atrium up to 10 uM ChEMBL. 16713264
Activity (functional) 0 Activity at histamine H1 receptor in isolated guinea pig ileum up to 10 uM ChEMBL. 16713264
Ki (binding) = -7.91 Displacement of [3H]RAMHA from human histamine H3 receptor transfected in SK-N-MC cells ChEMBL. 16713264
Ki (binding) = -7.09 Displacement of [3H]RAMHA from histamine H3 receptor in rat brain membranes ChEMBL. 16713264
Ki (binding) = 7.09 Displacement of [3H]RAMHA from histamine H3 receptor in Wistar rat brain membrane ChEMBL. 18976927
Ki (binding) = 7.91 Displacement of [3H]RAMHA from human histamine H3 receptor expressed in SK-N-MC cells ChEMBL. 18976927
Log Ki (binding) = 7.09 Displacement of [3H]RAMHA from histamine H3 receptor in rat brain membranes ChEMBL. 16713264
Log Ki (binding) = 7.91 Displacement of [3H]RAMHA from human histamine H3 receptor transfected in SK-N-MC cells ChEMBL. 16713264
pKb (functional) Antagonist activity at histamine H3 receptor in electrically-stimulated guinea pig ileum assessed as inhibition of (R)-alpha-methylhistamine-induced twitch contraction in presence of 1 uM mepyramine ChEMBL. 18976927
pKb (functional) = 7.67 Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells by CRE-mediated beta-galactosidase reporter gene assay administered 10 mins before (R)-alpha-methylhistamine challenge after 6 hrs ChEMBL. 18976927

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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