Detailed information for compound 16715

Basic information

Technical information
  • TDR Targets ID: 16715
  • Name: 3-(1H-imidazol-5-yl)propyl N-(3-nitrophenyl)c arbamate
  • MW: 290.275 | Formula: C13H14N4O4
  • H donors: 2 H acceptors: 4 LogP: 1.82 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc(c1)[N+](=O)[O-])OCCCc1c[nH]cn1
  • InChi: 1S/C13H14N4O4/c18-13(21-6-2-4-11-8-14-9-15-11)16-10-3-1-5-12(7-10)17(19)20/h1,3,5,7-9H,2,4,6H2,(H,14,15)(H,16,18)
  • InChiKey: IXZVARDZBBMVPA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3-nitrophenyl)carbamic acid 3-(1H-imidazol-5-yl)propyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Histamine H3 receptor Starlite/ChEMBL References
Cavia porcellus Histamine H2 receptor Starlite/ChEMBL References
Cavia porcellus Histamine H1 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis thyrotropin releasing hormone receptor Histamine H2 receptor   359 aa 318 aa 24.8 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Histamine H1 receptor   488 aa 482 aa 25.1 %
Echinococcus multilocularis orexin receptor type 2 Histamine H2 receptor   359 aa 293 aa 23.2 %
Onchocerca volvulus Cyclin-dependent kinase 20 homolog Histamine H2 receptor   359 aa 362 aa 21.8 %
Echinococcus multilocularis allatostatin A receptor Histamine H2 receptor   359 aa 351 aa 25.4 %
Echinococcus multilocularis biogenic amine (5HT) receptor Histamine H1 receptor   488 aa 485 aa 26.4 %
Loa Loa (eye worm) neuropeptide F receptor Histamine H2 receptor   359 aa 289 aa 23.5 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H3 receptor   445 aa 405 aa 25.2 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Histamine H1 receptor   488 aa 486 aa 26.5 %
Schistosoma mansoni biogenic amine receptor Histamine H1 receptor   488 aa 487 aa 25.5 %
Schistosoma mansoni adenoreceptor Histamine H2 receptor   359 aa 309 aa 27.2 %
Echinococcus multilocularis alpha 1A adrenergic receptor Histamine H1 receptor   488 aa 454 aa 19.4 %
Echinococcus granulosus orexin receptor type 2 Histamine H2 receptor   359 aa 296 aa 22.6 %
Loa Loa (eye worm) hypothetical protein Histamine H2 receptor   359 aa 311 aa 23.8 %
Brugia malayi GnHR receptor homolog Histamine H2 receptor   359 aa 295 aa 21.4 %
Onchocerca volvulus Histamine H2 receptor   359 aa 289 aa 26.0 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Histamine H2 receptor   359 aa 305 aa 24.3 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Histamine H2 receptor   359 aa 370 aa 20.3 %
Onchocerca volvulus Histamine H2 receptor   359 aa 296 aa 22.3 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Histamine H2 receptor   359 aa 393 aa 20.1 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Histamine H1 receptor   488 aa 470 aa 26.0 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Histamine H2 receptor   359 aa 353 aa 32.9 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Histamine H2 receptor   359 aa 301 aa 28.6 %
Onchocerca volvulus Histamine H2 receptor   359 aa 330 aa 32.1 %
Schistosoma mansoni neuropeptide F-like receptor Histamine H2 receptor   359 aa 302 aa 21.5 %
Echinococcus granulosus allatostatin A receptor Histamine H2 receptor   359 aa 328 aa 25.0 %
Schistosoma japonicum Octopamine receptor, putative Histamine H1 receptor   488 aa 472 aa 25.8 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Histamine H1 receptor   488 aa 463 aa 26.6 %
Onchocerca volvulus Histamine H2 receptor   359 aa 311 aa 22.2 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Histamine H2 receptor   359 aa 291 aa 20.6 %
Schistosoma japonicum Rhodopsin, putative Histamine H2 receptor   359 aa 319 aa 20.1 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H1 receptor   488 aa 484 aa 26.9 %
Schistosoma mansoni biogenic amine (dopamine) receptor Histamine H1 receptor   488 aa 471 aa 24.8 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Histamine H1 receptor   488 aa 488 aa 26.6 %
Echinococcus granulosus alpha 1A adrenergic receptor Histamine H1 receptor   488 aa 455 aa 19.1 %
Onchocerca volvulus Histamine H2 receptor   359 aa 291 aa 18.2 %
Schistosoma mansoni biogenic amine (dopamine) receptor Histamine H1 receptor   488 aa 498 aa 26.1 %
Onchocerca volvulus Histamine H2 receptor   359 aa 325 aa 24.3 %
Schistosoma mansoni peptide (allatostatin)-like receptor Histamine H2 receptor   359 aa 310 aa 25.2 %
Loa Loa (eye worm) TYRA-2 protein Histamine H1 receptor   488 aa 489 aa 23.7 %
Echinococcus multilocularis serotonin receptor Histamine H1 receptor   488 aa 450 aa 26.0 %
Loa Loa (eye worm) hypothetical protein Histamine H3 receptor   445 aa 384 aa 22.4 %
Onchocerca volvulus Histamine H2 receptor   359 aa 303 aa 23.4 %
Brugia malayi hypothetical protein Histamine H2 receptor   359 aa 292 aa 20.9 %
Echinococcus granulosus thyrotropin releasing hormone receptor Histamine H2 receptor   359 aa 319 aa 25.1 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Histamine H2 receptor   359 aa 325 aa 24.0 %
Schistosoma mansoni biogenic amine (5HT) receptor Histamine H2 receptor   359 aa 348 aa 32.5 %
Onchocerca volvulus Histamine H2 receptor   359 aa 342 aa 21.6 %
Loa Loa (eye worm) hypothetical protein Histamine H2 receptor   359 aa 296 aa 27.4 %
Onchocerca volvulus Histamine H2 receptor   359 aa 319 aa 26.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0638 1 1
Wolbachia endosymbiont of Brugia malayi extracellular metallopeptidase 0.0592 0.9234 0.5
Schistosoma mansoni polycystin 1-related 0.0052 0.0199 0.0705
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0061 0.0357 0.5
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0061 0.0357 0.5
Schistosoma mansoni amine GPCR 0.0209 0.282 1

Activities

Activity type Activity value Assay description Source Reference
-Log Ki (binding) = 4.9 Binding affinity of the compound against H2 receptor of Guinea pig atrium ChEMBL. 8676353
-Log Ki (binding) = 4.9 Binding affinity of the compound against H1 receptor of Guinea pig ileum ChEMBL. 8676353
-Log Ki (binding) = 7.7 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) = 4.9 Binding affinity of the compound against H2 receptor of Guinea pig atrium ChEMBL. 8676353
Ki (binding) = 4.9 Binding affinity of the compound against H1 receptor of Guinea pig ileum ChEMBL. 8676353
Ki (binding) = 7.7 Binding affinity of the compound against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated ChEMBL. 8676353
Ki (functional) = 22 nM In vitro antagonistic activity of the compound against Histamine H3 receptor on Synaptosomes of rat cerebral cortex. ChEMBL. 8676353
Ki (functional) = 22 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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