Detailed information for compound 208091

Basic information

Technical information
  • TDR Targets ID: 208091
  • Name: 2-[5-[4-(2-chlorophenyl)piperazin-1-yl]pentyl ]-6-imidazol-1-ylpyridazin-3-one
  • MW: 426.942 | Formula: C22H27ClN6O
  • H donors: 0 H acceptors: 2 LogP: 2.97 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccccc1N1CCN(CC1)CCCCCn1nc(ccc1=O)n1cncc1
  • InChi: 1S/C22H27ClN6O/c23-19-6-2-3-7-20(19)27-16-14-26(15-17-27)11-4-1-5-12-29-22(30)9-8-21(25-29)28-13-10-24-18-28/h2-3,6-10,13,18H,1,4-5,11-12,14-17H2
  • InChiKey: UAKCDLRPPIWZSK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[5-[4-(2-chlorophenyl)piperazin-1-yl]pentyl]-6-imidazol-1-yl-pyridazin-3-one
  • 2-[5-[4-(2-chlorophenyl)-1-piperazinyl]pentyl]-6-(1-imidazolyl)-3-pyridazinone
  • 2-[5-[4-(2-chlorophenyl)piperazino]pentyl]-6-imidazol-1-yl-pyridazin-3-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Adrenergic receptor alpha-1 Starlite/ChEMBL References
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Starlite/ChEMBL References
Rattus norvegicus Adrenergic receptor alpha-2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus 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 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
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed protein 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 ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative 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
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
Loa Loa (eye worm) hypothetical protein Serotonin 1a (5-HT1a) receptor   422 aa 388 aa 26.5 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
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 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
Echinococcus multilocularis fmrfamide receptor Adrenergic receptor alpha-2   450 aa 366 aa 19.9 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %
Echinococcus granulosus biogenic amine 5HT receptor Adrenergic receptor alpha-2   450 aa 423 aa 31.7 %
Schistosoma mansoni biogenic amine (5HT) receptor Adrenergic receptor alpha-2   450 aa 433 aa 27.9 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Serotonin 1a (5-HT1a) receptor   422 aa 410 aa 27.8 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Adrenergic receptor alpha-2   450 aa 473 aa 24.1 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 436 aa 23.9 %
Echinococcus multilocularis alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 478 aa 20.7 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
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 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Onchocerca volvulus Adrenergic receptor alpha-2   450 aa 467 aa 25.1 %
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 426 aa 29.6 %
Echinococcus multilocularis serotonin receptor Adrenergic receptor alpha-2   450 aa 426 aa 31.9 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0056 0.0642 0.2378
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0061 0.0898 0.4019
Giardia lamblia GTOR 0.0056 0.0642 0.5
Entamoeba histolytica hypothetical protein 0.0061 0.0898 1
Echinococcus multilocularis serotonin receptor 0.0161 0.525 0.4924
Loa Loa (eye worm) hypothetical protein 0.0161 0.525 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0056 0.0642 0.0433
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0056 0.0642 0.2873
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0061 0.0898 0.0556
Echinococcus multilocularis serotonin receptor 0.0161 0.525 0.4924
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0061 0.0898 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0061 0.0898 1
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0056 0.0642 0.2378
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0061 0.0898 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0271 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0161 0.525 1
Trypanosoma cruzi hypothetical protein, conserved 0.0092 0.2234 1
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0056 0.0642 0.2378
Echinococcus granulosus serine protein kinase ATM 0.0061 0.0898 0.0274
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0056 0.0642 0.2873
Leishmania major phosphatidylinositol 3-kinase, putative 0.0056 0.0642 0.2378
Leishmania major hypothetical protein, conserved 0.0103 0.2699 1
Loa Loa (eye worm) hypothetical protein 0.0161 0.525 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0161 0.525 0.4924
Echinococcus multilocularis serine protein kinase ATM 0.0061 0.0898 0.0274
Toxoplasma gondii FATC domain-containing protein 0.0061 0.0898 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0056 0.0642 0.2873
Trypanosoma cruzi target of rapamycin kinase 3 0.0056 0.0642 0.2873
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0056 0.0642 0.2873
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0056 0.0642 0.2378
Loa Loa (eye worm) phosphatidylinositol 3 0.0056 0.0642 0.0433
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0051 0.0433 0.1938

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 23.3 nM Binding affinity against Alpha-1 adrenergic receptor by displacing [3H]-prazosin radioligand in rat cortex membrane ChEMBL. 12166933
Ki (binding) = 23.3 nM Binding affinity against Alpha-1 adrenergic receptor by displacing [3H]-prazosin radioligand in rat cortex membrane ChEMBL. 12166933
Ki (binding) = 134 nM Binding affinity against Alpha-2 adrenergic receptor by displacing [3H]-rauwolscine radioligand in rat cortex membrane ChEMBL. 12166933
Ki (binding) = 134 nM Binding affinity against Alpha-2 adrenergic receptor by displacing [3H]-rauwolscine radioligand in rat cortex membrane ChEMBL. 12166933
Ki (binding) = 323 nM Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]-8-OH-DPAT radioligand in rat cortex membrane ChEMBL. 12166933
Ki (binding) = 323 nM Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]-8-OH-DPAT radioligand in rat cortex membrane ChEMBL. 12166933

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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