Detailed information for compound 177196

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 322.401 | Formula: C20H22N2O2
  • H donors: 0 H acceptors: 1 LogP: 3.26 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)c1ccc(cc1)OCCCN1CCOCC1
  • InChi: 1S/C20H22N2O2/c21-16-17-2-4-18(5-3-17)19-6-8-20(9-7-19)24-13-1-10-22-11-14-23-15-12-22/h2-9H,1,10-15H2
  • InChiKey: PFEJJOZKVMFZED-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
Rattus norvegicus Histamine H3 receptor Starlite/ChEMBL References
Homo sapiens histamine receptor H1 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
Echinococcus multilocularis purine nucleoside phosphorylase 0.257 0.6982 0.6971
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.3675 1 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0838 0.2249 0.2222
Echinococcus granulosus purine nucleoside phosphorylase 0.3675 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.2982 0.8108 0.7305
Mycobacterium tuberculosis Hypothetical protein 0.1105 0.2977 0.2757
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.2982 0.8108 1
Echinococcus granulosus neuropeptide s receptor 0.0488 0.1293 0.1262
Echinococcus granulosus purine nucleoside phosphorylase 0.3675 1 1
Schistosoma mansoni uridine phosphorylase 0.1105 0.2977 0.2952
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.3675 1 1
Plasmodium vivax purine nucleoside phosphorylase, putative 0.2982 0.8108 0.5
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.2982 0.8108 0.7305
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.2982 0.8108 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0035 0.0051
Plasmodium falciparum purine nucleoside phosphorylase 0.2982 0.8108 0.5
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.1231 0.3323 1
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.3675 1 1
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.1105 0.2977 0.2757
Echinococcus granulosus purine nucleoside phosphorylase 0.3675 1 1
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.1231 0.3323 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.3675 1 1
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.257 0.6982 0.6971
Loa Loa (eye worm) follicle stimulating hormone receptor 0.025 0.0644 0.0922
Mycobacterium tuberculosis Conserved hypothetical protein 0.1105 0.2977 0.2757
Schistosoma mansoni purine nucleoside phosphorylase 0.3675 1 1
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0035 0.0051
Brugia malayi intermediate filament protein 0.0028 0.0035 0.0035
Mycobacterium ulcerans purine nucleoside phosphorylase 0.3675 1 1
Loa Loa (eye worm) hypothetical protein 0.257 0.6982 1
Echinococcus multilocularis neuropeptide receptor A26 0.0488 0.1293 0.1262
Schistosoma mansoni uridine phosphorylase 0.1105 0.2977 0.2952
Brugia malayi uridine phosphorylase family protein 0.1105 0.2977 0.2977
Echinococcus multilocularis uridine phosphorylase 1 0.1105 0.2977 0.2952
Echinococcus granulosus purine nucleoside phosphorylase 0.3675 1 1
Onchocerca volvulus Phospholipase A2 homolog 0.0064 0.0134 0.0099
Echinococcus granulosus purine nucleoside phosphorylase 0.3675 1 1
Schistosoma mansoni purine nucleoside phosphorylase 0.3675 1 1
Treponema pallidum uridine phosphorylase (udp) 0.2982 0.8108 1
Echinococcus granulosus uridine phosphorylase 1 0.1105 0.2977 0.2952
Loa Loa (eye worm) hypothetical protein 0.0064 0.0134 0.0192
Schistosoma mansoni methylthioadenosine phosphorylase 0.1231 0.3323 0.3299
Echinococcus multilocularis purine nucleoside phosphorylase 0.3675 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.2982 0.8108 1
Echinococcus multilocularis neuropeptide s receptor 0.0488 0.1293 0.1262
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.1231 0.3323 1
Brugia malayi follicle stimulating hormone receptor 0.025 0.0644 0.0644
Echinococcus multilocularis purine nucleoside phosphorylase 0.3675 1 1
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.3675 1 1
Brugia malayi Phospholipase A2 family protein 0.0064 0.0134 0.0134
Loa Loa (eye worm) hypothetical protein 0.0064 0.0134 0.0192
Loa Loa (eye worm) uridine phosphorylase 0.1105 0.2977 0.4264
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.0027 0.0034 0.0049
Echinococcus granulosus neuropeptide receptor A26 0.0488 0.1293 0.1262
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.1231 0.3323 0.4759
Echinococcus multilocularis methylthioadenosine phosphorylase 0.1231 0.3323 0.3299
Echinococcus granulosus purine nucleoside phosphorylase 0.3675 1 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0035 0.0051
Toxoplasma gondii Purine nucleoside phosphorylase 0.2982 0.8108 1
Chlamydia trachomatis AMP nucleosidase 0.1105 0.2977 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.3675 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.3675 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.3675 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.3675 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.3675 1 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.1105 0.2977 0.2952
Echinococcus multilocularis purine nucleoside phosphorylase 0.257 0.6982 0.6971
Echinococcus granulosus methylthioadenosine phosphorylase 0.1231 0.3323 0.3299
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.1231 0.3323 0.0492
Brugia malayi MTAP 0.1231 0.3323 0.3323
Schistosoma mansoni methylthioadenosine phosphorylase 0.1231 0.3323 0.3299
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.3675 1 1
Leishmania major methylthioadenosine phosphorylase, putative 0.1231 0.3323 1
Onchocerca volvulus Phospholipase A2 homolog 0.0064 0.0134 0.0099

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -7.6 Binding affinity at rat cortical Histamine H3 receptor ChEMBL. 12372505
Ki (binding) = -7.44 Binding affinity at human cloned Histamine H3 receptor ChEMBL. 12372505
Ki (binding) = -5.49 Binding affinity of human cortical histamine H1 receptor ChEMBL. 12372505
Ki (binding) = -4.42 Binding affinity to the human cortical histamine H2 receptor ChEMBL. 12372505
Log Ki (binding) = 4.42 Binding affinity to the human cortical histamine H2 receptor ChEMBL. 12372505
Log Ki (binding) = 5.49 Binding affinity of human cortical histamine H1 receptor ChEMBL. 12372505
Log Ki (binding) = 7.44 Binding affinity at human cloned Histamine H3 receptor ChEMBL. 12372505
Log Ki (binding) = 7.6 Binding affinity at rat cortical Histamine H3 receptor ChEMBL. 12372505

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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