Detailed information for compound 1189007

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 337.462 | Formula: C20H27N5
  • H donors: 2 H acceptors: 2 LogP: 3.24 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN[C@@H]1CCN(C1)c1nc(N)nc2c1CCCC(C2)c1ccccc1
  • InChi: 1S/C20H27N5/c1-22-16-10-11-25(13-16)19-17-9-5-8-15(14-6-3-2-4-7-14)12-18(17)23-20(21)24-19/h2-4,6-7,15-16,22H,5,8-13H2,1H3,(H2,21,23,24)/t15?,16-/m1/s1
  • InChiKey: ILOMBVURTLNCEQ-OEMAIJDKSA-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 H4 Starlite/ChEMBL References
Homo sapiens histamine receptor H3 Starlite/ChEMBL References
Rattus norvegicus Histamine H4 receptor 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
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Histamine H4 receptor   391 aa 374 aa 26.5 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Histamine H4 receptor   391 aa 391 aa 25.1 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Histamine H4 receptor   391 aa 363 aa 27.3 %
Brugia malayi sulfakinin receptor protein Histamine H4 receptor   391 aa 344 aa 19.5 %
Echinococcus granulosus thyrotropin releasing hormone receptor Histamine H4 receptor   391 aa 355 aa 21.7 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Histamine H4 receptor   391 aa 355 aa 21.7 %
Onchocerca volvulus Histamine H4 receptor   391 aa 401 aa 22.7 %
Onchocerca volvulus Histamine H4 receptor   391 aa 362 aa 25.4 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H4 receptor   391 aa 405 aa 24.2 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Histamine H4 receptor   391 aa 396 aa 19.7 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Histamine H4 receptor   391 aa 390 aa 24.4 %
Onchocerca volvulus 26S proteasome non-ATPase regulatory subunit 1 homolog Histamine H4 receptor   391 aa 331 aa 24.5 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Histamine H4 receptor   391 aa 385 aa 20.5 %
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Histamine H4 receptor   391 aa 342 aa 24.9 %
Onchocerca volvulus Histamine H4 receptor   391 aa 406 aa 22.9 %
Echinococcus multilocularis serotonin receptor Histamine H4 receptor   391 aa 406 aa 24.4 %
Loa Loa (eye worm) hypothetical protein Histamine H4 receptor   391 aa 376 aa 24.5 %
Loa Loa (eye worm) hypothetical protein Histamine H4 receptor   391 aa 377 aa 22.8 %
Echinococcus multilocularis neuropeptides capa receptor Histamine H4 receptor   391 aa 417 aa 21.8 %
Schistosoma mansoni biogenic amine (5HT) receptor Histamine H4 receptor   391 aa 396 aa 25.8 %
Brugia malayi Serotonin/octopamine receptor family protein 7 Histamine H4 receptor   391 aa 374 aa 25.9 %
Echinococcus granulosus g protein coupled receptor Histamine H4 receptor   391 aa 327 aa 24.2 %
Schistosoma mansoni amine GPCR Histamine H4 receptor   391 aa 426 aa 23.9 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Histamine H4 receptor   391 aa 401 aa 26.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Toxoplasma gondii histone lysine-specific demethylase 0.0064 0.0932 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0064 0.0932 0.0932
Echinococcus multilocularis geminin 0.0186 0.3542 0.3542
Onchocerca volvulus 0.0064 0.0932 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0064 0.0932 0.0932
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0064 0.0932 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0064 0.0932 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0 0.5
Brugia malayi SWIRM domain containing protein 0.0064 0.0932 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.0932 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0064 0.0932 1
Brugia malayi amine oxidase, flavin-containing family protein 0.0064 0.0932 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.0932 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0 0.5
Echinococcus granulosus geminin 0.0186 0.3542 0.4106
Mycobacterium ulcerans monoamine oxidase 0.0064 0.0932 0.0932
Mycobacterium ulcerans oxidoreductase 0.0064 0.0932 0.0932
Plasmodium vivax hypothetical protein, conserved 0.0064 0.0932 1
Trichomonas vaginalis ap endonuclease, putative 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0064 0.0932 1
Schistosoma mansoni hypothetical protein 0.0186 0.3542 0.3542
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0064 0.0932 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.0932 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0064 0.0932 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0064 0.0932 0.108
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0487 1 1
Schistosoma mansoni hypothetical protein 0.0186 0.3542 0.3542
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0487 1 1
Echinococcus granulosus protoporphyrinogen oxidase 0.0423 0.8626 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0487 1 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0064 0.0932 1
Brugia malayi hypothetical protein 0.0064 0.0932 1
Trichomonas vaginalis ap endonuclease, putative 0.0021 0 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0064 0.0932 0.0932
Trypanosoma cruzi UDP-galactopyranose mutase 0.0064 0.0932 1
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0064 0.0932 1
Echinococcus multilocularis protoporphyrinogen oxidase 0.0487 1 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0064 0.0932 0.108
Plasmodium falciparum protoporphyrinogen oxidase 0.0064 0.0932 1
Echinococcus multilocularis 0.0064 0.0932 0.0932
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0064 0.0932 0.0932
Schistosoma mansoni amine oxidase 0.0064 0.0932 0.0932
Leishmania major UDP-galactopyranose mutase 0.0064 0.0932 1
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.0423 0.8626 1
Schistosoma mansoni amine oxidase 0.0064 0.0932 0.0932
Mycobacterium ulcerans dehydrogenase 0.0064 0.0932 0.0932
Loa Loa (eye worm) hypothetical protein 0.0064 0.0932 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0064 0.0932 0.108
Mycobacterium tuberculosis Conserved hypothetical protein 0.0064 0.0932 0.108
Plasmodium vivax hypothetical protein, conserved 0.0064 0.0932 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.65 Displacement of [3H]NAMH from human histamine H3 receptor expressed in C6 cells after 1 hr by liquid scintillation counting ChEMBL. 20171098
Ki (binding) = 6.98 Displacement of [3H]NAMH from rat histamine H3 receptor expressed in C6 cells after 1 hr by liquid scintillation counting ChEMBL. 20171098
Ki (binding) = 7.31 Displacement of [3H]-histamine from human histamine H4 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting ChEMBL. 20171098
Ki (binding) = 8.49 Displacement of [3H]-histamine from rat histamine H4 receptor after 1 hr by liquid scintillation counting ChEMBL. 20171098
pKb (functional) = 7.15 Antagonist activity at human histamine H4 receptor expressed in HEK293 cells coexpressing Galphaqi5 assessed as decrease in intracellular calcium by FLIPR ChEMBL. 20171098
pKb (functional) = 7.73 Antagonist activity at rat histamine H4 receptor assessed as decrease in intracellular calcium by FLIPR ChEMBL. 20171098

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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