Detailed information for compound 255526

Basic information

Technical information
  • TDR Targets ID: 255526
  • Name: N-methyl-N-[4-[(6-pyrazol-1-ylpyridin-2-yl)me thylamino]butyl]benzamide
  • MW: 363.456 | Formula: C21H25N5O
  • H donors: 1 H acceptors: 3 LogP: 2.43 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(C(=O)c1ccccc1)CCCCNCc1cccc(n1)n1cccn1
  • InChi: 1S/C21H25N5O/c1-25(21(27)18-9-3-2-4-10-18)15-6-5-13-22-17-19-11-7-12-20(24-19)26-16-8-14-23-26/h2-4,7-12,14,16,22H,5-6,13,15,17H2,1H3
  • InChiKey: IBERUOXZMOJOFS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-methyl-N-[4-[(6-pyrazol-1-yl-2-pyridyl)methylamino]butyl]benzamide
  • N-methyl-N-[4-[[6-(1-pyrazolyl)-2-pyridyl]methylamino]butyl]benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, 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
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed protein 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
Echinococcus multilocularis serotonin receptor 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
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Loa Loa (eye worm) hypothetical protein Serotonin 1a (5-HT1a) receptor   422 aa 388 aa 26.5 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Serotonin 1a (5-HT1a) receptor   422 aa 410 aa 27.8 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 436 aa 23.9 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis FTZ F1 alpha 0.0608 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0608 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0608 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0608 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0608 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0608 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0608 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0608 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0608 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.0608 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0608 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0608 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0608 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0608 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0608 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0608 0.5 0.5
Onchocerca volvulus 0.0608 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0608 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0608 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.0608 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0608 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0608 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0608 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0608 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0608 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0608 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0608 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0608 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0608 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0608 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0608 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0608 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0608 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0608 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0608 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0608 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0608 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0608 0.5 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0608 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0608 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0608 0.5 0.5
Brugia malayi nuclear hormone receptor 0.0608 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0608 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0608 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0608 0.5 0.5
Brugia malayi steroid hormone receptor 0.0608 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0608 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0608 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.0608 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0608 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0608 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0608 0.5 0.5
Schistosoma mansoni coup transcription factor 0.0608 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0608 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0608 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0608 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0608 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0608 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0608 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0608 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0608 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0608 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0608 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0608 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0608 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0608 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0608 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0608 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0608 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0608 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -6.77 Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]-8-OH-DPAT radioligand ChEMBL. 9836623
Log Ki (binding) = 6.77 Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]-8-OH-DPAT radioligand ChEMBL. 9836623

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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