Detailed information for compound 171899

Basic information

Technical information
  • TDR Targets ID: 171899
  • Name: N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2- b]pyridin-5-yl]furan-2-carboxamide
  • MW: 324.377 | Formula: C18H20N4O2
  • H donors: 2 H acceptors: 2 LogP: 2.21 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccco1
  • InChi: 1S/C18H20N4O2/c1-22-8-6-12(7-9-22)13-11-19-14-4-5-16(20-17(13)14)21-18(23)15-3-2-10-24-15/h2-5,10-12,19H,6-9H2,1H3,(H,20,21,23)
  • InChiKey: YLMDJSLIPJEWKV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[3-(1-methyl-4-piperidyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]furan-2-carboxamide
  • N-[3-(1-methyl-4-piperidinyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-furancarboxamide
  • N-[3-(1-methyl-4-piperidyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-furamide
  • N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-e]pyridin-5-yl]furan-2-carboxamide
  • N-[3-(1-methyl-4-piperidyl)-1H-pyrrolo[2,3-e]pyridin-5-yl]furan-2-carboxamide
  • N-[3-(1-methyl-4-piperidinyl)-1H-pyrrolo[2,3-e]pyridin-5-yl]-2-furancarboxamide
  • N-[3-(1-methyl-4-piperidyl)-1H-pyrrolo[2,3-e]pyridin-5-yl]-2-furamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1F, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1D, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Brugia malayi Serotonin/octopamine receptor family protein 7 Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_133680 All targets in OG5_133680
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum ko:K04165 Oamb gene product from transcript, putative Get druggable targets OG5_141128 All targets in OG5_141128
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133680 All targets in OG5_133680
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
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 %
Brugia malayi AT19640p 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled 390 aa 335 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0928 1 1
Echinococcus multilocularis Mastin 0.0928 1 1
Loa Loa (eye worm) hypothetical protein 0.0928 1 1
Echinococcus multilocularis glycoprotein Antigen 5 0.0928 1 1
Onchocerca volvulus 0.0928 1 0.5
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0928 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0928 1 1
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0928 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0928 1 1
Echinococcus granulosus transmembrane protease serine 3 0.0928 1 1
Mycobacterium ulcerans hypothetical protein 0.0928 1 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0928 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0928 1 1
Onchocerca volvulus 0.0928 1 0.5
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0928 1 1
Loa Loa (eye worm) hypothetical protein 0.0324 0.2151 0.2151
Schistosoma mansoni cercarial elastase (S01 family) 0.0928 1 1
Loa Loa (eye worm) trypsin family protein 0.0928 1 1
Brugia malayi Trypsin family protein 0.0928 1 1
Schistosoma mansoni hypothetical protein 0.0928 1 1
Brugia malayi Trypsin family protein 0.0928 1 1
Echinococcus multilocularis transmembrane protease serine 3 0.0928 1 1
Brugia malayi Trypsin-like protease protein 5 0.0928 1 1
Brugia malayi Trypsin family protein 0.0928 1 1
Loa Loa (eye worm) hypothetical protein 0.0928 1 1
Loa Loa (eye worm) hypothetical protein 0.0928 1 1
Echinococcus granulosus enteropeptidase 0.0928 1 1
Loa Loa (eye worm) hypothetical protein 0.0928 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0928 1 1
Onchocerca volvulus 0.0928 1 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0928 1 1
Echinococcus multilocularis enteropeptidase 0.0928 1 1
Onchocerca volvulus 0.0928 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0928 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0928 1 1
Onchocerca volvulus 0.0928 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0928 1 1
Onchocerca volvulus 0.0928 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0928 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0928 1 1
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0928 1 1
Echinococcus granulosus Mastin 0.0928 1 1
Brugia malayi hypothetical protein 0.0928 1 1
Loa Loa (eye worm) hypothetical protein 0.0928 1 1
Loa Loa (eye worm) hypothetical protein 0.0369 0.2732 0.2732
Schistosoma mansoni cercarial elastase (S01 family) 0.0928 1 1
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0928 1 1
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0369 0.2732 0.2732
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0928 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0928 1 1
Echinococcus granulosus glycoprotein Antigen 5 0.0928 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0928 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0928 1 1
Loa Loa (eye worm) hypothetical protein 0.0928 1 1
Loa Loa (eye worm) hypothetical protein 0.0369 0.2732 0.2732
Schistosoma mansoni cercarial elastase (S01 family) 0.0928 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0928 1 1
Schistosoma mansoni hypothetical protein 0.0928 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 11 nM In vitro effective concentration for stimulation of [35S]-GTP-gammaS, binding in mouse LM(tk-)cells expressing the human 5-hydroxytryptamine 1F receptor ChEMBL. 12825944
EC50 (functional) = 11 nM In vitro effective concentration for stimulation of [35S]-GTP-gammaS, binding in mouse LM(tk-)cells expressing the human 5-hydroxytryptamine 1F receptor ChEMBL. 12825944
Emax (functional) = 82 % Maximum stimulation of of [35S]-GTP-gammaS, binding expressed relative to the maximal effect of 5-hydroxytryptamine 1F receptor ChEMBL. 12825944
Emax (functional) = 82 % Maximum stimulation of of [35S]-GTP-gammaS, binding expressed relative to the maximal effect of 5-hydroxytryptamine 1F receptor ChEMBL. 12825944
Ki (binding) = 13 nM In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor ChEMBL. 12825944
Ki (binding) = 13 nM In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor ChEMBL. 12825944
Ki (binding) = 560 nM In vitro binding affinity of the compound was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor ChEMBL. 12825944
Ki (binding) = 560 nM In vitro binding affinity of the compound was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor ChEMBL. 12825944
Ki (binding) = 930 nM In vitro binding affinity of the compound was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor ChEMBL. 12825944
Ki (binding) = 930 nM In vitro binding affinity of the compound was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor ChEMBL. 12825944
Ki (binding) = 1100 nM In vitro binding affinity of the compound was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor ChEMBL. 12825944
Ki (binding) = 1100 nM In vitro binding affinity of the compound was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.