Detailed information for compound 210069

Basic information

Technical information
  • TDR Targets ID: 210069
  • Name: 6-indol-1-yl-2-[7-[4-(2-methoxyphenyl)piperaz in-1-yl]heptyl]pyridazin-3-one
  • MW: 499.647 | Formula: C30H37N5O2
  • H donors: 0 H acceptors: 1 LogP: 5.2 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1N1CCN(CC1)CCCCCCCn1nc(ccc1=O)n1ccc2c1cccc2
  • InChi: 1S/C30H37N5O2/c1-37-28-14-8-7-13-27(28)33-23-21-32(22-24-33)18-9-3-2-4-10-19-35-30(36)16-15-29(31-35)34-20-17-25-11-5-6-12-26(25)34/h5-8,11-17,20H,2-4,9-10,18-19,21-24H2,1H3
  • InChiKey: ZSSARMSAPANZJN-UHFFFAOYSA-N  

Network

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Synonyms

  • 6-(1-indolyl)-2-[7-[4-(2-methoxyphenyl)-1-piperazinyl]heptyl]-3-pyridazinone
  • 6-indol-1-yl-2-[7-[4-(2-methoxyphenyl)piperazino]heptyl]pyridazin-3-one

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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 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
Schistosoma mansoni biogenic amine (5HT) receptor 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
Echinococcus granulosus biogenic amine 5HT receptor Adrenergic receptor alpha-2   450 aa 423 aa 31.7 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
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 multilocularis alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 478 aa 20.7 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Adrenergic receptor alpha-2   450 aa 473 aa 24.1 %
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 japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 436 aa 23.9 %
Echinococcus multilocularis serotonin receptor Adrenergic receptor alpha-2   450 aa 426 aa 31.9 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %
Schistosoma mansoni biogenic amine (5HT) receptor Adrenergic receptor alpha-2   450 aa 433 aa 27.9 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Onchocerca volvulus Adrenergic receptor alpha-2   450 aa 467 aa 25.1 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
Echinococcus multilocularis fmrfamide receptor Adrenergic receptor alpha-2   450 aa 366 aa 19.9 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus Tolloid protein 1 0.01 0.5811 0.5811
Schistosoma mansoni egf-like domain protein 0.0029 0.0992 0.0992
Schistosoma mansoni biogenic amine (5HT) receptor 0.0161 1 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0032 0.1213 0.5
Echinococcus multilocularis fibrillin 1 0.0032 0.1213 0.1213
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0029 0.0992 0.8181
Loa Loa (eye worm) AStacin protease 0.0062 0.3267 0.3267
Loa Loa (eye worm) hypothetical protein 0.0029 0.0992 0.0992
Loa Loa (eye worm) hypothetical protein 0.0032 0.1213 0.1213
Loa Loa (eye worm) hypothetical protein 0.0161 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1788 0.1788
Loa Loa (eye worm) hypothetical protein 0.0029 0.0992 0.0992
Onchocerca volvulus Arrow homolog 0.0029 0.0992 1
Brugia malayi Calcium binding EGF domain containing protein 0.0032 0.1213 1
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0029 0.0992 0.0992
Loa Loa (eye worm) hypothetical protein 0.0161 1 1
Echinococcus multilocularis Tolloid protein 1 0.01 0.5811 0.5811
Echinococcus multilocularis serotonin receptor 0.0161 1 1
Echinococcus granulosus laminin 0.0032 0.1213 0.1213
Echinococcus multilocularis serotonin receptor 0.0161 1 1
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.01 0.5811 0.5811
Loa Loa (eye worm) bone morphogenetic protein 1b 0.01 0.5811 0.5811
Brugia malayi Fibulin-1 precursor 0.0032 0.1213 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0032 0.1213 0.1213
Loa Loa (eye worm) hypothetical protein 0.0096 0.5535 0.5535
Toxoplasma gondii calcium binding egf domain-containing protein 0.0032 0.1213 0.5
Echinococcus multilocularis laminin 0.0032 0.1213 0.1213

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.1 nM Binding affinity against Alpha-1 adrenergic receptor by displacing [3H]-prazosin radioligand in rat cortex membrane. ChEMBL. 12166933
Ki (binding) = 1.1 nM Binding affinity against Alpha-1 adrenergic receptor by displacing [3H]-prazosin radioligand in rat cortex membrane. ChEMBL. 12166933
Ki (binding) = 181 nM Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]-8-OH-DPAT radioligand in rat cortex membrane ChEMBL. 12166933
Ki (binding) = 181 nM Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]-8-OH-DPAT radioligand in rat cortex membrane ChEMBL. 12166933
Ki (binding) = 306 nM Binding affinity against Alpha-2 adrenergic receptor by displacing [3H]-rauwolscine radioligand in rat cortex membrane ChEMBL. 12166933
Ki (binding) = 306 nM Binding affinity against Alpha-2 adrenergic receptor by displacing [3H]-rauwolscine 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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