Detailed information for compound 172467

Basic information

Technical information
  • TDR Targets ID: 172467
  • Name: N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2- b]pyridin-5-yl]butanamide
  • MW: 300.399 | Formula: C17H24N4O
  • H donors: 2 H acceptors: 2 LogP: 1.98 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(=O)Nc1ccc2c(n1)c(c[nH]2)C1CCN(CC1)C
  • InChi: 1S/C17H24N4O/c1-3-4-16(22)19-15-6-5-14-17(20-15)13(11-18-14)12-7-9-21(2)10-8-12/h5-6,11-12,18H,3-4,7-10H2,1-2H3,(H,19,20,22)
  • InChiKey: JJDBTUIYFOHXHH-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]butanamide
  • N-[3-(1-methyl-4-piperidinyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]butanamide
  • N-[3-(1-methyl-4-piperidyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]butyramide
  • N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-e]pyridin-5-yl]butanamide
  • N-[3-(1-methyl-4-piperidyl)-1H-pyrrolo[2,3-e]pyridin-5-yl]butanamide
  • N-[3-(1-methyl-4-piperidinyl)-1H-pyrrolo[2,3-e]pyridin-5-yl]butanamide
  • N-[3-(1-methyl-4-piperidyl)-1H-pyrrolo[2,3-e]pyridin-5-yl]butyramide

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
Trichomonas vaginalis AGC family protein kinase 0.1739 1 1
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.1739 1 1
Loa Loa (eye worm) AUR protein kinase 0.1739 1 1
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.1739 1 1
Trichomonas vaginalis AGC family protein kinase 0.049 0.1814 0.1814
Entamoeba histolytica protein kinase domain containing protein 0.1739 1 1
Loa Loa (eye worm) AUR protein kinase 0.1739 1 1
Trichomonas vaginalis AGC family protein kinase 0.049 0.1814 0.1814
Trichomonas vaginalis AGC family protein kinase 0.049 0.1814 0.1814
Plasmodium vivax serine/threonine protein kinase 6, putative 0.1739 1 1
Trichomonas vaginalis AGC family protein kinase 0.049 0.1814 0.1814
Giardia lamblia Aurora kinase 0.1739 1 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.049 0.1814 0.033
Brugia malayi serine/threonine-protein kinase 6 0.1739 1 1
Plasmodium falciparum serine/threonine protein kinase, putative 0.1739 1 1
Trichomonas vaginalis AGC family protein kinase 0.049 0.1814 0.1814
Echinococcus granulosus serine/threonine protein kinase 0.033 0.0771 0.0127
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0973 0.4979 0.3867
Echinococcus multilocularis aurora kinase A 0.1739 1 1
Trichomonas vaginalis AGC family protein kinase 0.1739 1 1
Trichomonas vaginalis AGC family protein kinase 0.1739 1 1
Trypanosoma brucei aurora B kinase 0.1739 1 1
Brugia malayi dihydrofolate reductase family protein 0.0896 0.4477 0.4477
Toxoplasma gondii aurora kinase 0.1739 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0973 0.4979 0.456
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0896 0.4477 1
Echinococcus granulosus aurora kinase A 0.1739 1 1
Echinococcus granulosus serine:threonine protein kinase 12 B 0.1739 1 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.049 0.1814 0.033
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0447 0.1534 0.0827
Entamoeba histolytica protein kinase, putative 0.049 0.1814 0.113
Echinococcus granulosus thymidylate synthase 0.0447 0.1534 0.0944
Brugia malayi serine/threonine kinase 12 0.1739 1 1
Entamoeba histolytica protein kinase , putative 0.1739 1 1
Brugia malayi Dihydrofolate reductase 0.0896 0.4477 0.4477
Loa Loa (eye worm) AUR protein kinase 0.1739 1 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.033 0.0771 0.0127
Entamoeba histolytica protein kinase, putative 0.1739 1 1
Entamoeba histolytica protein kinase, putative 0.1739 1 1
Echinococcus granulosus serine threonine protein kinase nrc 0.033 0.0771 0.0127
Trypanosoma cruzi rac serine-threonine kinase, putative 0.033 0.0771 0.0771
Brugia malayi Protein kinase domain containing protein 0.049 0.1814 0.1814
Loa Loa (eye worm) dihydrofolate reductase 0.0896 0.4477 0.3476
Onchocerca volvulus 0.0447 0.1534 0.5
Echinococcus granulosus dihydrofolate reductase 0.0896 0.4477 0.4092
Echinococcus multilocularis rac serine:threonine kinase 0.033 0.0771 0.0127
Trichomonas vaginalis AGC family protein kinase 0.1739 1 1
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.033 0.0771 0.0127
Trypanosoma cruzi rac serine-threonine kinase, putative 0.033 0.0771 0.0771
Schistosoma mansoni dihydrofolate reductase 0.0896 0.4477 0.4016
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0973 0.4979 0.4979
Schistosoma mansoni serine/threonine protein kinase 0.1739 1 1
Entamoeba histolytica protein kinase, putative 0.049 0.1814 0.113
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.1739 1 1
Trichomonas vaginalis AGC family protein kinase 0.049 0.1814 0.1814
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0973 0.4979 0.456
Schistosoma mansoni protein kinase 0.1739 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0447 0.1534 0.3427
Trypanosoma cruzi Protein kinase B 0.033 0.0771 0.0771
Echinococcus multilocularis thymidylate synthase 0.0447 0.1534 0.0944
Leishmania major protein kinase, putative 0.1739 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0973 0.4979 0.3867
Echinococcus multilocularis dihydrofolate reductase 0.0896 0.4477 0.4092
Brugia malayi thymidylate synthase 0.0447 0.1534 0.1534
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0896 0.4477 1
Trichomonas vaginalis AGC family protein kinase 0.049 0.1814 0.1814
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0896 0.4477 1
Chlamydia trachomatis dihydrofolate reductase 0.0896 0.4477 0.5
Brugia malayi p70 ribosomal S6 kinase beta 0.049 0.1814 0.1814
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.1739 1 1
Entamoeba histolytica protein kinase, putative 0.049 0.1814 0.113
Trypanosoma cruzi aurora B kinase, putative 0.1739 1 1

Activities

Activity type Activity value Assay description Source Reference
Concentration of max response (functional) = 0 M In vitro concentration of maximum contractile response in rabbit saphenous vein; 10E-4 ChEMBL. 12825944
EC50 (functional) = 13 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) = 13 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) = 94 % Maximum stimulation of of [35S]-GTP-gammaS, binding expressed relative to the maximal effect of 5-hydroxytryptamine 1F receptor ChEMBL. 12825944
Emax (functional) = 94 % Maximum stimulation of of [35S]-GTP-gammaS, binding expressed relative to the maximal effect of 5-hydroxytryptamine 1F receptor ChEMBL. 12825944
Ki (binding) 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) 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) In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor; ND means not determined ChEMBL. 12825944
Ki (binding) = 6.9 nM In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor ChEMBL. 12825944
Ki (binding) = 6.9 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 1A 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 1B receptor; ND means not determined ChEMBL. 12825944
ND (binding) 0 In vitro binding affinity of the compound was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor ChEMBL. 12825944
Response (functional) = 12.4 % In vitro contractile response in rabbit saphenous vein 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.