Detailed information for compound 172300

Basic information

Technical information
  • TDR Targets ID: 172300
  • Name: N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2- b]pyridin-5-yl]benzamide
  • MW: 334.415 | Formula: C20H22N4O
  • H donors: 2 H acceptors: 2 LogP: 2.81 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccccc1
  • InChi: 1S/C20H22N4O/c1-24-11-9-14(10-12-24)16-13-21-17-7-8-18(22-19(16)17)23-20(25)15-5-3-2-4-6-15/h2-8,13-14,21H,9-12H2,1H3,(H,22,23,25)
  • InChiKey: DNVFWFHVRZWNQC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

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

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
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1B, 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
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133680 All targets in OG5_133680
Loa Loa (eye worm) hypothetical protein 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
Brugia malayi Serotonin/octopamine receptor family protein 7 Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma japonicum expressed protein 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
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Get druggable targets OG5_141128 All targets in OG5_141128
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
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_141128 All targets in OG5_141128
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_133680 All targets in OG5_133680
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative 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
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
Chlamydia trachomatis biotin carboxylase 0.4988 0.2433 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 1.442 1 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.5493 0.2839 0.2839
Leishmania major acetyl-CoA carboxylase, putative 1.442 1 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.5493 0.2839 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 1.442 1 1
Brugia malayi Carboxyl transferase domain containing protein 1.3915 0.9595 0.5
Schistosoma mansoni acetyl-CoA carboxylase 1.442 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 1.0435 0.6803 0.5
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.5493 0.2839 1
Mycobacterium ulcerans pyruvate carboxylase 0.5493 0.2839 1
Trypanosoma brucei unspecified product 0.3611 0.1329 0.1329
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.5493 0.2839 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 1.0435 0.6803 0.5
Trypanosoma cruzi acetyl-CoA carboxylase 0.8927 0.5594 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.5493 0.2839 0.2839
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.5493 0.2839 0.2839
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.5493 0.2839 0.5074
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.5493 0.2839 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.5493 0.2839 1
Leishmania major carboxylase, putative 0.5493 0.2839 0.2839
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.2459 0.0405 0.5
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.5493 0.2839 0.2839
Trypanosoma brucei acetyl-CoA carboxylase 1.442 1 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.5493 0.2839 0.2839
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.5493 0.2839 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.5493 0.2839 0.5074
Schistosoma mansoni pyruvate carboxylase 0.5493 0.2839 0.2839
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.5493 0.2839 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.5493 0.2839 0.2839
Toxoplasma gondii pyruvate carboxylase 0.5493 0.2839 0.2839
Toxoplasma gondii acetyl-CoA carboxylase ACC1 1.442 1 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 1.3915 0.9595 0.5
Entamoeba histolytica acetyl-coA carboxylase, putative 0.2459 0.0405 0.5
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.5493 0.2839 0.2839

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
Efficacy (functional) = 1.1 In vivo efficacy in neurogenic plasma protein extravasation screen using guinea pig neurogenic PPE assay (1 ng/kg, po) at 1 h postdose ChEMBL. 12825944
Efficacy (functional) = 1.6 In vivo efficacy in neurogenic plasma protein extravasation screen using guinea pig neurogenic PPE assay (1 ng/kg, po) at 24 h postdose ChEMBL. 12825944
Ki (binding) = 7.3 nM In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor ChEMBL. 12825944
Ki (binding) = 7.3 nM In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor ChEMBL. 12825944
Ki (binding) = 72 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) = 72 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) = 820 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) = 820 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) = 1000 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) = 1000 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
Response (functional) = 0 % 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.

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