Detailed information for compound 17559

Basic information

Technical information
  • TDR Targets ID: 17559
  • Name: 3-(1H-imidazol-5-yl)propyl N-(cyclobutylmethy l)carbamate
  • MW: 237.298 | Formula: C12H19N3O2
  • H donors: 2 H acceptors: 2 LogP: 1.72 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCC1CCC1)OCCCc1c[nH]cn1
  • InChi: 1S/C12H19N3O2/c16-12(14-7-10-3-1-4-10)17-6-2-5-11-8-13-9-15-11/h8-10H,1-7H2,(H,13,15)(H,14,16)
  • InChiKey: YYJUMVZTBVUQRD-UHFFFAOYSA-N  

Network

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Synonyms

  • N-(cyclobutylmethyl)carbamic acid 3-(1H-imidazol-5-yl)propyl ester
  • 3-(3H-imidazol-4-yl)propyl N-(cyclobutylmethyl)carbamate
  • N-(cyclobutylmethyl)carbamic acid 3-(3H-imidazol-4-yl)propyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Histamine H3 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
Echinococcus granulosus biogenic amine 5HT receptor Histamine H3 receptor   445 aa 405 aa 25.2 %
Loa Loa (eye worm) hypothetical protein Histamine H3 receptor   445 aa 384 aa 22.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Toxoplasma gondii hypothetical protein 0.0093 0 0.5
Leishmania major hypothetical protein, conserved 0.0093 0 0.5
Trypanosoma brucei glutaminyl cyclase, putative 0.0093 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0093 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0093 0 0.5
Leishmania major glutaminyl cyclase, putative 0.0093 0 0.5
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0093 0 0.5
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0586 1 1
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0093 0 0.5
Trypanosoma cruzi glutaminyl cyclase, putative 0.0093 0 0.5
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0586 1 1
Loa Loa (eye worm) hypothetical protein 0.0586 1 1
Onchocerca volvulus Glutaminyl cyclase homolog 0.0586 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0093 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0093 0 0.5
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0093 0 0.5
Trypanosoma cruzi glutaminyl cyclase, putative 0.0093 0 0.5
Toxoplasma gondii peptidase, M28 family protein 0.0093 0 0.5
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0586 1 1
Mycobacterium tuberculosis Conserved protein 0.0093 0 0.5

Activities

Activity type Activity value Assay description Source Reference
-Log Ki (binding) = 4 Binding affinity of the compound against H2 receptor of Guinea pig atrium ChEMBL. 8676353
-Log Ki (binding) < 4 Binding affinity of the compound against H1 receptor of Guinea pig ileum ChEMBL. 8676353
-Log Ki (binding) = 7.9 Binding affinity of the compound against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated ChEMBL. 8676353
ED50 (functional) = 10 mg kg-1 In vivo antagonistic activity against Histamine H3 receptor in mouse after peroral administration was assessed from the brain histamine turnover ChEMBL. 8676353
ED50 (functional) = 10 mg kg-1 In vivo antagonistic activity against Histamine H3 receptor in mouse after peroral administration was assessed from the brain histamine turnover ChEMBL. 8676353
Ki (binding) = 4 Binding affinity of the compound against H2 receptor of Guinea pig atrium ChEMBL. 8676353
Ki (binding) > 4 Binding affinity of the compound against H1 receptor of Guinea pig ileum ChEMBL. 8676353
Ki (binding) = 7.9 Binding affinity of the compound against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated ChEMBL. 8676353
Ki (functional) = 14 nM In vitro antagonistic activity of the compound against Histamine H3 receptor on Synaptosomes of rat cerebral cortex. ChEMBL. 8676353
Ki (functional) = 14 nM In vitro antagonistic activity of the compound against Histamine H3 receptor on Synaptosomes of rat cerebral cortex. ChEMBL. 8676353

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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