Detailed information for compound 177409

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.572 | Formula: C26H32N6O
  • H donors: 2 H acceptors: 2 LogP: 2.85 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccc2c1nc([nH]2)CN1CCN(CC1)c1ccccc1)NC1CN2CCC1CC2
  • InChi: 1S/C26H32N6O/c33-26(28-23-17-30-11-9-19(23)10-12-30)21-7-4-8-22-25(21)29-24(27-22)18-31-13-15-32(16-14-31)20-5-2-1-3-6-20/h1-8,19,23H,9-18H2,(H,27,29)(H,28,33)
  • InChiKey: VFTSEFLBACBUKF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Starlite/ChEMBL References
Rattus norvegicus Serotonin 3 (5-HT3) receptor 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
Schistosoma japonicum expressed 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 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 ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative 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_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
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 Serotonin 3 (5-HT3) receptor   483 aa 387 aa 25.6 %
Onchocerca volvulus Putative zinc finger protein Serotonin 3 (5-HT3) receptor   483 aa 489 aa 25.8 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Serotonin 3 (5-HT3) receptor   483 aa 465 aa 27.3 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 436 aa 23.9 %
Onchocerca volvulus 39S ribosomal protein L13, mitochondrial homolog Serotonin 3 (5-HT3) receptor   483 aa 490 aa 31.0 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type des-2 homolog Serotonin 3 (5-HT3) receptor   483 aa 464 aa 24.8 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 482 aa 23.9 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 470 aa 26.8 %
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Serotonin 3 (5-HT3) receptor   483 aa 445 aa 25.4 %
Echinococcus multilocularis nAChR subunit Serotonin 3 (5-HT3) receptor   483 aa 495 aa 24.2 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 473 aa 27.5 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Serotonin 3 (5-HT3) receptor   483 aa 445 aa 25.6 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein Serotonin 3 (5-HT3) receptor   483 aa 388 aa 21.9 %
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Serotonin 3 (5-HT3) receptor   483 aa 463 aa 26.8 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Serotonin 3 (5-HT3) receptor   483 aa 478 aa 25.1 %
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 457 aa 26.7 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 452 aa 29.2 %
Onchocerca volvulus Large subunit GTPase 1 homolog Serotonin 3 (5-HT3) receptor   483 aa 394 aa 19.3 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Serotonin 1a (5-HT1a) receptor   422 aa 410 aa 27.8 %
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 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Drosophila melanogaster nicotinic Acetylcholine Receptor alpha2 Serotonin 3 (5-HT3) receptor   483 aa 541 aa 25.5 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
Loa Loa (eye worm) hypothetical protein Serotonin 1a (5-HT1a) receptor   422 aa 388 aa 26.5 %
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Serotonin 3 (5-HT3) receptor   483 aa 503 aa 22.3 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 477 aa 26.6 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Serotonin 3 (5-HT3) receptor   483 aa 514 aa 23.2 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Serotonin 3 (5-HT3) receptor   483 aa 457 aa 26.9 %
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 470 aa 27.7 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-3 precursor, putative Serotonin 3 (5-HT3) receptor   483 aa 505 aa 21.2 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Serotonin 3 (5-HT3) receptor   483 aa 482 aa 25.1 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Serotonin 3 (5-HT3) receptor   483 aa 465 aa 27.3 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
Loa Loa (eye worm) acetylcholine receptor alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 484 aa 26.0 %
Brugia malayi Cation transporter family protein Serotonin 3 (5-HT3) receptor   483 aa 507 aa 28.2 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 489 aa 31.3 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 461 aa 24.3 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-9-II precursor, putative Serotonin 3 (5-HT3) receptor   483 aa 457 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni steroid hormone receptor ad4bp 0.0222 0.3424 0.3424
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0222 0.3424 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0222 0.3424 1
Loa Loa (eye worm) hypothetical protein 0.0222 0.3424 1
Loa Loa (eye worm) hypothetical protein 0.0118 0.0367 0.1071
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0222 0.3424 0.3424
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0222 0.3424 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0222 0.3424 1
Loa Loa (eye worm) hypothetical protein 0.0118 0.0367 0.1071
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0222 0.3424 1
Loa Loa (eye worm) hypothetical protein 0.0118 0.0367 0.1071
Echinococcus multilocularis thyroid hormone receptor alpha 0.0222 0.3424 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0222 0.3424 0.3424
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0222 0.3424 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0222 0.3424 0.3424
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0222 0.3424 1
Echinococcus multilocularis FTZ F1 alpha 0.0222 0.3424 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0222 0.3424 1
Loa Loa (eye worm) hypothetical protein 0.0222 0.3424 1
Echinococcus granulosus ecdysone induced protein 78C 0.0222 0.3424 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0222 0.3424 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0118 0.0367 0.1071
Brugia malayi Nuclear hormone receptor-like 1 0.0118 0.0367 0.1071
Brugia malayi photoreceptor-specific nuclear receptor 0.0222 0.3424 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0222 0.3424 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0222 0.3424 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0222 0.3424 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0222 0.3424 1
Brugia malayi Nuclear hormone receptor-like 1 0.0222 0.3424 1
Schistosoma mansoni coup transcription factor 0.0222 0.3424 0.3424
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0118 0.0367 0.0367
Schistosoma mansoni thyroid hormone receptor 0.0222 0.3424 0.3424
Loa Loa (eye worm) hypothetical protein 0.0118 0.0367 0.1071
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0222 0.3424 1
Echinococcus granulosus FTZ F1 alpha 0.0222 0.3424 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0222 0.3424 1
Loa Loa (eye worm) hypothetical protein 0.0222 0.3424 1
Brugia malayi nuclear receptor RXR 0.0118 0.0367 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0222 0.3424 1
Loa Loa (eye worm) hypothetical protein 0.0118 0.0367 0.1071
Loa Loa (eye worm) steroid hormone receptor 0.0222 0.3424 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0222 0.3424 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0222 0.3424 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0222 0.3424 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0222 0.3424 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0222 0.3424 0.3424
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0222 0.3424 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0118 0.0367 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0222 0.3424 1
Brugia malayi nuclear hormone receptor 0.0222 0.3424 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0222 0.3424 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0222 0.3424 0.3424
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0118 0.0367 0.1071
Brugia malayi nuclear receptor NHR-88 0.0222 0.3424 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0222 0.3424 1
Loa Loa (eye worm) hypothetical protein 0.0222 0.3424 1
Brugia malayi hypothetical protein 0.0118 0.0367 0.1071
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0118 0.0367 0.0367
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0222 0.3424 0.3424
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0222 0.3424 1
Brugia malayi Nuclear hormone receptor-like 1 0.0118 0.0367 0.1071
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0222 0.3424 1
Brugia malayi ecdysteroid receptor 0.0222 0.3424 1
Loa Loa (eye worm) hypothetical protein 0.0222 0.3424 1
Schistosoma mansoni retinoic acid receptor RXR 0.0222 0.3424 0.3424
Brugia malayi Steroid receptor seven-up type 2 0.0222 0.3424 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0222 0.3424 1
Brugia malayi steroid hormone receptor 0.0222 0.3424 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0222 0.3424 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0222 0.3424 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0222 0.3424 1
Schistosoma mansoni RAR-like nuclear receptor 0.0222 0.3424 0.3424
Schistosoma mansoni nuclear hormone receptor 0.0222 0.3424 0.3424
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0222 0.3424 1
Loa Loa (eye worm) hypothetical protein 0.0222 0.3424 1
Schistosoma mansoni thyroid hormone receptor 0.0222 0.3424 0.3424
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0222 0.3424 1
Loa Loa (eye worm) hypothetical protein 0.0222 0.3424 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0222 0.3424 1
Echinococcus multilocularis serotonin receptor 0.015 0.1312 0.3831
Onchocerca volvulus 0.0222 0.3424 1
Brugia malayi hypothetical protein 0.0118 0.0367 0.1071
Onchocerca volvulus Bile acid receptor homolog 0.0222 0.3424 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.015 0.1312 0.1312
Echinococcus granulosus biogenic amine 5HT receptor 0.015 0.1312 0.3831
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0222 0.3424 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0222 0.3424 1
Loa Loa (eye worm) hypothetical protein 0.0222 0.3424 1
Loa Loa (eye worm) hypothetical protein 0.015 0.1312 0.3831
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0222 0.3424 1
Loa Loa (eye worm) hypothetical protein 0.015 0.1312 0.3831
Echinococcus multilocularis serotonin receptor 0.015 0.1312 0.3831

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 23.1 nM Binding affinity for 5-HT3 receptor by displacement of [3H]-LY 278584 in rat cerebral cortex membranes ChEMBL. 12951088
Ki (binding) = 23.1 nM Binding affinity for 5-HT3 receptor by displacement of [3H]-LY 278584 in rat cerebral cortex membranes ChEMBL. 12951088
Ki (binding) > 1000 nM Displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cerebral cortex membranes ChEMBL. 12951088
Ki (binding) > 1000 nM Displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cerebral cortex membranes ChEMBL. 12951088

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.