Detailed information for compound 18425

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 337.376 | Formula: C18H19N5O2
  • H donors: 1 H acceptors: 3 LogP: 0.84 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)C(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2
  • InChi: 1S/C18H19N5O2/c1-21-9-11-22(12-10-21)18(25)23-15-7-3-2-5-13(15)17(24)20-14-6-4-8-19-16(14)23/h2-8H,9-12H2,1H3,(H,20,24)
  • InChiKey: UXJLPZWXTAWFIT-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 Muscarinic acetylcholine receptor M1 Starlite/ChEMBL References
Rattus norvegicus Muscarinic acetylcholine receptor M2 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:K04145 dopamine receptor D2, putative Muscarinic acetylcholine receptor M2   466 aa 461 aa 23.9 %
Schistosoma japonicum Octopamine receptor, putative Muscarinic acetylcholine receptor M2   466 aa 462 aa 26.8 %
Echinococcus granulosus biogenic amine 5HT receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Schistosoma japonicum Octopamine receptor 1, putative Muscarinic acetylcholine receptor M2   466 aa 412 aa 22.6 %
Schistosoma mansoni growth hormone secretagogue receptor Muscarinic acetylcholine receptor M2   466 aa 462 aa 19.9 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Muscarinic acetylcholine receptor M1   460 aa 462 aa 23.4 %
Echinococcus multilocularis serotonin receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Echinococcus multilocularis alpha 1A adrenergic receptor Muscarinic acetylcholine receptor M2   466 aa 459 aa 21.1 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Muscarinic acetylcholine receptor M2   466 aa 510 aa 29.8 %
Loa Loa (eye worm) TYRA-2 protein Muscarinic acetylcholine receptor M2   466 aa 497 aa 24.7 %
Schistosoma mansoni amine GPCR Muscarinic acetylcholine receptor M1   460 aa 463 aa 27.0 %
Loa Loa (eye worm) hypothetical protein Muscarinic acetylcholine receptor M1   460 aa 425 aa 22.1 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Muscarinic acetylcholine receptor M2   466 aa 493 aa 34.7 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Muscarinic acetylcholine receptor M2   466 aa 505 aa 26.9 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor M2   466 aa 463 aa 24.2 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor M2   466 aa 484 aa 24.4 %
Echinococcus granulosus alpha 1A adrenergic receptor Muscarinic acetylcholine receptor M2   466 aa 459 aa 20.0 %
Onchocerca volvulus Muscarinic acetylcholine receptor M2   466 aa 472 aa 24.6 %
Echinococcus granulosus g protein coupled receptor Muscarinic acetylcholine receptor M2   466 aa 480 aa 18.5 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Muscarinic acetylcholine receptor M2   466 aa 461 aa 26.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0556 0 0.5
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.0713 0.1051 0.1051
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.2052 1 1
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.2052 1 1
Trypanosoma cruzi polyprenyl synthase, putative 0.0713 0.1051 0.1051
Schistosoma mansoni farnesyl pyrophosphate synthase 0.2052 1 1
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0556 0 0.5
Trypanosoma cruzi polyprenyl synthase, putative 0.0713 0.1051 0.1051
Leishmania major polyprenyl synthase, putative 0.0713 0.1051 0.1051
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.2052 1 1
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0556 0 0.5
Loa Loa (eye worm) polyprenyl synthetase 0.2052 1 1
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0713 0.1051 0.1051
Giardia lamblia Farnesyl diphosphate synthase 0.2052 1 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.2052 1 1
Leishmania major farnesyl pyrophosphate synthase 0.2052 1 1
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.2052 1 1
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0556 0 0.5
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0713 0.1051 0.1051
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0556 0 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.2052 1 0.5
Trypanosoma brucei farnesyl pyrophosphate synthase 0.2052 1 1
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0556 0 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.2052 1 1
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.2052 1 1
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.2052 1 1
Echinococcus granulosus farnesyl pyrophosphate synthase 0.2052 1 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.2052 1 0.5
Treponema pallidum octaprenyl-diphosphate synthase 0.0713 0.1051 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.2052 1 1
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0713 0.1051 0.1051
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.2052 1 0.5
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0556 0 0.5
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0713 0.1051 0.1051

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 150 nM Binding affinity towards Muscarinic acetylcholine receptor M1 of cerebral cortex ChEMBL. 3373484
IC50 (binding) = 150 nM Binding affinity towards Muscarinic acetylcholine receptor M1 of cerebral cortex ChEMBL. 3373484
IC50 (binding) = 600 nM Binding affinity towards muscarinic receptor of gastric fundus containing Muscarinic acetylcholine receptor M2 ChEMBL. 3373484
IC50 (binding) = 600 nM Binding affinity towards muscarinic receptor of gastric fundus containing Muscarinic acetylcholine receptor M2 ChEMBL. 3373484
Ratio (binding) = 4 Ratio of IC50 (gastric fundus) to IC50 (cortex) ChEMBL. 3373484

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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