Detailed information for compound 938917

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 370.487 | Formula: C25H26N2O
  • H donors: 1 H acceptors: 1 LogP: 5.16 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccc2c1cccc2)N[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1
  • InChi: 1S/C25H26N2O/c28-25(24-12-6-10-19-9-4-5-11-23(19)24)26-20-15-21-13-14-22(16-20)27(21)17-18-7-2-1-3-8-18/h1-12,20-22H,13-17H2,(H,26,28)/t20-,21+,22-
  • InChiKey: XVAVJGIUMJWANK-KOUNCHBCSA-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 Serotonin 2a (5-HT2a) receptor Starlite/ChEMBL References
Rattus norvegicus Dopamine D2 receptor 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 granulosus biogenic amine 5HT 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
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
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
Loa Loa (eye worm) hypothetical 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
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 429 aa 31.7 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 2a (5-HT2a) receptor   471 aa 405 aa 25.4 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Serotonin 2a (5-HT2a) receptor   471 aa 435 aa 23.0 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
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 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
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 417 aa 21.1 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
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 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %
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 436 aa 23.9 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Serotonin 1a (5-HT1a) receptor   422 aa 410 aa 27.8 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
Loa Loa (eye worm) hypothetical protein Serotonin 1a (5-HT1a) receptor   422 aa 388 aa 26.5 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.0022 0.0143
Schistosoma mansoni lamin 0.0031 0.0046 0.0289
Echinococcus multilocularis ecdysone induced protein 78C 0.0022 0.0022 0.0083
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0022 0.0022 0.0023
Schistosoma mansoni glutaminase 0.031 0.0854 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0022 0.0022 0.0254
Echinococcus multilocularis lipoxygenase domain containing protein 0.0022 0.0022 0.0084
Loa Loa (eye worm) hypothetical protein 0.0022 0.0022 0.0257
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0022 0.0022 0.0023
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0046 0.0536
Brugia malayi hypothetical protein 0.0268 0.0733 0.1004
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.0022 0.0083
Loa Loa (eye worm) hypothetical protein 0.0022 0.0022 0.0254
Echinococcus granulosus protection of telomeres protein 1 0.0537 0.1512 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0022 0.0022 0.0254
Schistosoma mansoni hypothetical protein 0.0055 0.0115 0.1127
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0022 0.0022 0.0143
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0022 0.0022 0.0023
Echinococcus multilocularis musashi 0.0031 0.0046 0.0175
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0099 0.0652
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0022 0.0022 0.0083
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0063 0.0138 0.0529
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0022 0.0022 0.0023
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0022 0.0022 0.0083
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0022 0.0022 0.0254
Toxoplasma gondii RNA-directed DNA polymerase 0.0948 0.27 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0022 0.0254
Loa Loa (eye worm) hypothetical protein 0.0106 0.0264 0.3095
Loa Loa (eye worm) transcription factor SMAD2 0.0135 0.0349 0.4086
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0022 0.0022 0.0254
Echinococcus granulosus lamin 0.0031 0.0046 0.0303
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0022 0.0022 0.0143
Brugia malayi glutaminase DH11.1 0.031 0.0854 0.117
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0005 0.0055
Echinococcus granulosus geminin 0.0192 0.0513 0.3392
Brugia malayi photoreceptor-specific nuclear receptor 0.0022 0.0022 0.0023
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0055 0.0115 0.0153
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.0145 0.1481
Brugia malayi ecdysteroid receptor 0.0022 0.0022 0.0023
Schistosoma mansoni hypothetical protein 0.0192 0.0513 0.5905
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0022 0.0022 0.0143
Echinococcus multilocularis protection of telomeres protein 1 0.0537 0.1512 0.578
Brugia malayi hypothetical protein 0.0022 0.0022 0.0024
Echinococcus multilocularis RUN 0.0022 0.0022 0.0084
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0919 0.2616 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0099 0.0925
Schistosoma mansoni polycystin 1-related 0.0022 0.0022 0.0003
Plasmodium vivax telomerase reverse transcriptase, putative 0.0948 0.27 1
Echinococcus multilocularis FTZ F1 alpha 0.0022 0.0022 0.0083
Trypanosoma brucei telomerase reverse transcriptase 0.0948 0.27 0.5
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0948 0.27 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0022 0.0022 0.0254
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0099 0.0925
Echinococcus granulosus ecdysone induced protein 78C 0.0022 0.0022 0.0143
Brugia malayi MH2 domain containing protein 0.0135 0.0349 0.0474
Echinococcus multilocularis survival motor neuron protein 1 0.0268 0.0733 0.2801
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0022 0.0022 0.0254
Onchocerca volvulus 0.0031 0.0046 0.0024
Loa Loa (eye worm) hypothetical protein 0.0022 0.0022 0.0254
Echinococcus multilocularis thyroid hormone receptor alpha 0.0022 0.0022 0.0083
Schistosoma mansoni intermediate filament proteins 0.0031 0.0046 0.0289
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0948 0.27 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0099 0.0377
Brugia malayi Doublecortin family protein 0.0022 0.0022 0.0024
Loa Loa (eye worm) steroid hormone receptor 0.0022 0.0022 0.0254
Loa Loa (eye worm) hypothetical protein 0.0156 0.0408 0.4779
Onchocerca volvulus 0.0055 0.0115 0.0094
Schistosoma mansoni lipoxygenase 0.0063 0.0138 0.1402
Echinococcus granulosus lamin dm0 0.0031 0.0046 0.0303
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0022 0.0023
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.0145 0.1481
Brugia malayi nuclear receptor NHR-88 0.0022 0.0022 0.0023
Loa Loa (eye worm) glutaminase 2 0.031 0.0854 1
Echinococcus granulosus intermediate filament protein 0.0031 0.0046 0.0303
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0022 0.0023
Schistosoma mansoni rab6-interacting 0.0022 0.0022 0.0003
Loa Loa (eye worm) hypothetical protein 0.0031 0.0046 0.0536
Brugia malayi nuclear hormone receptor 0.0022 0.0022 0.0023
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0022 0.0023
Brugia malayi hypothetical protein 0.0106 0.0264 0.0358
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0099 0.1155
Loa Loa (eye worm) hypothetical protein 0.0106 0.0264 0.3095
Echinococcus multilocularis lipoxygenase domain containing protein 0.0022 0.0022 0.0084
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0022 0.0022 0.0083
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0046 0.0536
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0065 0.0145 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0022 0.0023
Schistosoma mansoni lamin 0.0031 0.0046 0.0289
Echinococcus granulosus lipoxygenase domain containing protein 0.0022 0.0022 0.0145
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0046 0.0057
Schistosoma mansoni rab6-interacting 0.0022 0.0022 0.0003
Schistosoma mansoni hypothetical protein 0.0022 0.0022 0.0003
Loa Loa (eye worm) hypothetical protein 0.003 0.0044 0.0517
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0022 0.0022 0.0083
Echinococcus multilocularis serotonin receptor 0.0156 0.0408 0.1559
Schistosoma mansoni biogenic amine (5HT) receptor 0.0156 0.0408 0.4643
Onchocerca volvulus 0.0031 0.0046 0.0024
Echinococcus granulosus Polycystic kidney disease protein 0.0022 0.0022 0.0145
Echinococcus granulosus biogenic amine 5HT receptor 0.0156 0.0408 0.2698
Echinococcus granulosus FTZ F1 alpha 0.0022 0.0022 0.0143
Echinococcus granulosus lipoxygenase domain containing protein 0.0022 0.0022 0.0145
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0065 0.0145 0.0958
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0022 0.0022 0.0023
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0099 0.0377
Echinococcus multilocularis lamin dm0 0.0031 0.0046 0.0175
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0022 0.0023
Echinococcus multilocularis lamin 0.0031 0.0046 0.0175
Loa Loa (eye worm) hypothetical protein 0.0156 0.0408 0.4779
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.0022 0.0023
Loa Loa (eye worm) glutaminase 0.031 0.0854 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0135 0.0349 0.4086
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0099 0.0925
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0022 0.0022 0.0023
Trichomonas vaginalis glutaminase, putative 0.031 0.0854 0.5
Schistosoma mansoni survival motor neuron protein 0.0055 0.0115 0.1127
Schistosoma mansoni loxhd1 0.0022 0.0022 0.0003
Loa Loa (eye worm) hypothetical protein 0.0022 0.0022 0.0254
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0022 0.0023
Echinococcus granulosus survival motor neuron protein 1 0.0268 0.0733 0.4845
Brugia malayi Steroid receptor seven-up type 2 0.0022 0.0022 0.0023
Echinococcus granulosus RUN 0.0022 0.0022 0.0145
Brugia malayi hypothetical protein 0.0106 0.0264 0.0358
Loa Loa (eye worm) hypothetical protein 0.0022 0.0022 0.0254
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0022 0.0022 0.0143
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0065 0.0145 0.0554
Echinococcus multilocularis geminin 0.0192 0.0513 0.1961
Leishmania major telomerase reverse transcriptase, putative 0.0948 0.27 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0022 0.0257
Giardia lamblia Telomerase catalytic subunit 0.0948 0.27 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.0022 0.0254
Plasmodium falciparum telomerase reverse transcriptase 0.0948 0.27 1
Schistosoma mansoni hypothetical protein 0.0192 0.0513 0.5905
Brugia malayi Telomerase reverse transcriptase 0.2522 0.7257 1
Brugia malayi steroid hormone receptor 0.0022 0.0022 0.0023
Echinococcus multilocularis Polycystic kidney disease protein 0.0022 0.0022 0.0084
Brugia malayi intermediate filament protein 0.0031 0.0046 0.0057
Schistosoma mansoni lipoxygenase 0.0022 0.0022 0.0003
Mycobacterium ulcerans glutaminase 0.031 0.0854 1
Schistosoma mansoni hypothetical protein 0.0106 0.0264 0.2915
Echinococcus multilocularis serotonin receptor 0.0156 0.0408 0.1559
Brugia malayi hypothetical protein 0.0022 0.0022 0.0024
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.0022 0.0083
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0099 0.013
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0022 0.0022 0.0023
Loa Loa (eye worm) hypothetical protein 0.0268 0.0733 0.8583
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.0022 0.0143
Loa Loa (eye worm) hypothetical protein 0.0022 0.0022 0.0254
Loa Loa (eye worm) doublecortin family protein 0.0022 0.0022 0.0257
Loa Loa (eye worm) hypothetical protein 0.0022 0.0022 0.0254
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0022 0.0022 0.0143
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0099 0.0652
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0063 0.0138 0.0915
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0022 0.0022 0.0254

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 393.8 nM Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting ChEMBL. 21816515
Ki (binding) = 532 nM Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting ChEMBL. 21816515
Ki (binding) = 2900 nM Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting ChEMBL. 21816515

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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