Detailed information for compound 1589101

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.96 | Formula: C22H31ClN4O3
  • H donors: 0 H acceptors: 3 LogP: 3.15 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CC(C)(C)CC(=O)N1CCCCN1CCN(CC1)c1nccc2c1cco2.Cl
  • InChi: 1S/C22H30N4O3.ClH/c1-22(2)15-19(27)26(20(28)16-22)9-4-3-8-24-10-12-25(13-11-24)21-17-6-14-29-18(17)5-7-23-21;/h5-7,14H,3-4,8-13,15-16H2,1-2H3;1H
  • InChiKey: IWMFICDKMCSVGE-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Dopamine D2 receptor Starlite/ChEMBL References
Rattus norvegicus Adrenergic receptor alpha-1 Starlite/ChEMBL References
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
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
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 granulosus biogenic amine 5HT 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
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
Schistosoma japonicum expressed protein 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:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
Loa Loa (eye worm) hypothetical protein Serotonin 1a (5-HT1a) receptor   422 aa 388 aa 26.5 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
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 436 aa 23.9 %
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 432 aa 23.6 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 429 aa 31.7 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Serotonin 1a (5-HT1a) receptor   422 aa 410 aa 27.8 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0225 0.7378 0.7378
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0299 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1259 0.1259
Loa Loa (eye worm) hypothetical protein 0.0053 0.1285 0.1285
Echinococcus granulosus leukotriene A 4 hydrolase 0.0225 0.7378 1
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0225 0.7378 1
Loa Loa (eye worm) hypothetical protein 0.0299 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1259 0.1706
Echinococcus multilocularis serotonin receptor 0.0161 0.5095 0.6905
Loa Loa (eye worm) hypothetical protein 0.0161 0.5095 0.5095
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.1285 0.1285
Loa Loa (eye worm) hypothetical protein 0.0161 0.5095 0.5095
Echinococcus granulosus biogenic amine 5HT receptor 0.0161 0.5095 0.6905
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1259 0.1259
Brugia malayi hypothetical protein 0.0104 0.3071 0.3071
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1259 0.1706
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.1285 0.1285
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.1259 0.1259
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1259 0.1259
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1259 0.1706
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1259 0.1706
Loa Loa (eye worm) hypothetical protein 0.0036 0.069 0.069
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0225 0.7378 0.7378
Loa Loa (eye worm) hypothetical protein 0.0299 1 1
Schistosoma mansoni hypothetical protein 0.0036 0.069 0.069
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.1285 0.1285
Schistosoma mansoni biogenic amine (5HT) receptor 0.0161 0.5095 0.5095
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.069 0.069
Echinococcus multilocularis serotonin receptor 0.0161 0.5095 0.6905
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.1259 0.1259

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.64 nM Ability to bind at 5-hydroxytryptamine 1A receptor of rat hippocampus by displacing [3H]-8-OH-DPAT ChEMBL. 2542551
IC50 (binding) = 47 nM Ability to bind at Alpha-1 adrenergic receptor by displacing [3H]-WB-4101 ChEMBL. 2542551
IC50 (binding) = 626 nM Ability to bind at dopamine receptor D2 of rat corpus striatum by displacing [3H]-spiperone ChEMBL. 2542551

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

No literature references available for this target.

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