Detailed information for compound 171901

Basic information

Technical information
  • TDR Targets ID: 171901
  • Name: 3-(1-methylpiperidin-4-yl)-1,4-dihydropyrrolo [3,2-b]pyridin-5-one
  • MW: 231.294 | Formula: C13H17N3O
  • H donors: 2 H acceptors: 2 LogP: 1.62 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCC(CC1)c1c[nH]c2c1nc(O)cc2
  • InChi: 1S/C13H17N3O/c1-16-6-4-9(5-7-16)10-8-14-11-2-3-12(17)15-13(10)11/h2-3,8-9,14H,4-7H2,1H3,(H,15,17)
  • InChiKey: CKBSMVKHMUSXFY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(1-methyl-4-piperidyl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one
  • 3-(1-methyl-4-piperidinyl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one
  • 3-(1-methylpiperidin-4-yl)-1,4-dihydropyrrolo[2,3-e]pyridin-5-one
  • 3-(1-methyl-4-piperidyl)-1,4-dihydropyrrolo[2,3-e]pyridin-5-one
  • 3-(1-methyl-4-piperidinyl)-1,4-dihydropyrrolo[2,3-e]pyridin-5-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1F, G protein-coupled 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 multilocularis serotonin receptor 5-hydroxytryptamine (serotonin) receptor 1F, G protein-coupled 366 aa 399 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0677 0.5 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0677 0.5 0.5
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0677 0.5 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0677 0.5 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0677 0.5 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0677 0.5 0.5
Onchocerca volvulus 0.0677 0.5 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0677 0.5 0.5
Brugia malayi Trypsin family protein 0.0677 0.5 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0677 0.5 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0677 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0677 0.5 0.5
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0677 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0677 0.5 0.5
Echinococcus multilocularis transmembrane protease serine 3 0.0677 0.5 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0677 0.5 0.5
Onchocerca volvulus 0.0677 0.5 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0677 0.5 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0677 0.5 0.5
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0677 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0677 0.5 0.5
Onchocerca volvulus 0.0677 0.5 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0677 0.5 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0677 0.5 0.5
Loa Loa (eye worm) trypsin family protein 0.0677 0.5 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0677 0.5 0.5
Echinococcus granulosus glycoprotein Antigen 5 0.0677 0.5 0.5
Mycobacterium ulcerans hypothetical protein 0.0677 0.5 0.5
Echinococcus granulosus enteropeptidase 0.0677 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0677 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0677 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0677 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0677 0.5 0.5
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0677 0.5 0.5
Echinococcus multilocularis Mastin 0.0677 0.5 0.5
Brugia malayi hypothetical protein 0.0677 0.5 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0677 0.5 0.5
Echinococcus granulosus transmembrane protease serine 3 0.0677 0.5 0.5
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0677 0.5 0.5
Echinococcus multilocularis glycoprotein Antigen 5 0.0677 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0677 0.5 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0677 0.5 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0677 0.5 0.5
Brugia malayi Trypsin family protein 0.0677 0.5 0.5
Onchocerca volvulus 0.0677 0.5 0.5
Echinococcus multilocularis enteropeptidase 0.0677 0.5 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0677 0.5 0.5
Echinococcus granulosus Mastin 0.0677 0.5 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0677 0.5 0.5
Onchocerca volvulus 0.0677 0.5 0.5
Brugia malayi Trypsin family protein 0.0677 0.5 0.5
Brugia malayi Trypsin-like protease protein 5 0.0677 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0677 0.5 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0677 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor ; ND means not determined ChEMBL. 12825944
Ki (binding) In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor; ND means not determined ChEMBL. 12825944
Ki (binding) = 100 nM In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor ChEMBL. 12825944
Ki (binding) = 100 nM In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor ChEMBL. 12825944
ND (binding) 0 In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor; ND means not determined ChEMBL. 12825944
ND (binding) 0 In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor ; ND means not determined ChEMBL. 12825944

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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