Detailed information for compound 1016675

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 351.485 | Formula: C22H29N3O
  • H donors: 0 H acceptors: 1 LogP: 4.11 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)[C@@H]1CC[C@@H](CC1)N1CCN(CC1)c1ccccn1
  • InChi: 1S/C22H29N3O/c1-26-21-6-4-5-19(17-21)18-8-10-20(11-9-18)24-13-15-25(16-14-24)22-7-2-3-12-23-22/h2-7,12,17-18,20H,8-11,13-16H2,1H3/t18-,20+
  • InChiKey: SHEZXZSIBXLQMP-PUZFROQSSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cavia porcellus 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Starlite/ChEMBL References
Rattus norvegicus Dopamine D2 receptor Starlite/ChEMBL References
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Starlite/ChEMBL References
Cavia porcellus Sigma-1 receptor 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
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Leishmania infantum C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Leishmania major C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Trypanosoma brucei C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania donovani C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Echinococcus multilocularis serotonin 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
Trypanosoma cruzi C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei gambiense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Brugia malayi ERG2 and Sigma1 receptor like protein Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania mexicana C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Schistosoma mansoni biogenic amine (5HT) receptor 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
Leishmania braziliensis C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 436 aa 23.9 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Serotonin 1a (5-HT1a) receptor   422 aa 410 aa 27.8 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase   229 aa 213 aa 21.6 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
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 432 aa 23.6 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
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 390 aa 33.6 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
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 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Loa Loa (eye worm) hypothetical protein Serotonin 1a (5-HT1a) receptor   422 aa 388 aa 26.5 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis serotonin receptor 0.0317 0.6953 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.002 0.002
Echinococcus granulosus biogenic amine 5HT receptor 0.0317 0.6953 1
Loa Loa (eye worm) hypothetical protein 0.0445 1 1
Plasmodium falciparum DNA gyrase subunit B 0.0041 0.0365 0.1539
Trypanosoma cruzi Emopamil binding protein, putative 0.0166 0.3347 0.3347
Schistosoma mansoni biogenic amine (5HT) receptor 0.0317 0.6953 0.7333
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0166 0.3347 0.3347
Loa Loa (eye worm) hypothetical protein 0.0027 0.002 0.002
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0099 0.1734 0.1734
Brugia malayi Probable DNA topoisomerase II 0.0125 0.2374 0.2374
Onchocerca volvulus 0.0166 0.3347 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0113 0.2073 0.2073
Chlamydia trachomatis DNA gyrase subunit B 0.0068 0.1005 1
Schistosoma mansoni amine GPCR 0.0423 0.9482 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0704 0.0704
Leishmania major DNA topoisomerase ii 0.0113 0.2073 0.2073
Leishmania major hypothetical protein, conserved 0.0166 0.3347 0.3347
Loa Loa (eye worm) hypothetical protein 0.0055 0.0704 0.0704
Loa Loa (eye worm) hypothetical protein 0.0317 0.6953 0.6953
Schistosoma mansoni DNA topoisomerase II 0.0125 0.2374 0.2504
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0125 0.2374 0.2374
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0113 0.2073 0.2073
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.002 0.002
Brugia malayi Cytochrome P450 family protein 0.0027 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0084 0.1389 0.1389
Plasmodium vivax DNA topoisomerase II, putative 0.0125 0.2374 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0099 0.1734 0.1734
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0125 0.2374 0.3415
Entamoeba histolytica DNA topoisomerase II, putative 0.0125 0.2374 1
Trypanosoma brucei DNA topoisomerase ii 0.0099 0.1734 0.1734
Leishmania major C-8 sterol isomerase-like protein 0.0445 1 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0125 0.2374 0.3415
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0041 0.0365 0.5
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0113 0.2073 0.2073
Leishmania major mitochondrial DNA topoisomerase II 0.0099 0.1734 0.1734
Trypanosoma brucei Emopamil binding protein, putative 0.0166 0.3347 0.3347
Mycobacterium ulcerans DNA gyrase subunit B 0.0041 0.0365 0.5
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0125 0.2374 0.2374
Toxoplasma gondii DNA topoisomerase 2, putative 0.0125 0.2374 1
Echinococcus multilocularis serotonin receptor 0.0317 0.6953 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.1389 0.1389
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0015 0.0015
Leishmania major 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0166 0.3347 0.3347
Loa Loa (eye worm) TOPoisomerase family member 0.0125 0.2374 0.2374
Loa Loa (eye worm) hypothetical protein 0.0317 0.6953 0.6953
Plasmodium falciparum DNA topoisomerase 2 0.0125 0.2374 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0041 0.0365 0.1539
Trypanosoma cruzi Emopamil binding protein, putative 0.0166 0.3347 0.3347
Plasmodium vivax DNA gyrase subunit B, putative 0.0041 0.0365 0.1539
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0166 0.3347 0.3347
Trichomonas vaginalis DNA topoisomerase II, putative 0.0125 0.2374 1
Loa Loa (eye worm) hypothetical protein 0.0227 0.4808 0.4808
Giardia lamblia DNA topoisomerase II 0.012 0.2242 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0041 0.0365 0.5
Trypanosoma cruzi DNA topoisomerase II, putative 0.0113 0.2073 0.2073
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0041 0.0365 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) < 10 % Cytotoxicity against human PC3 cells assessed as LDH release at 100 uM after 24 hrs relative to untreated control ChEMBL. 19053780
Ki (binding) = 45.4 nM Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane ChEMBL. 19053780
Ki (binding) = 178 nM Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane without cerebellum ChEMBL. 19053780
Ki (binding) = 815 nM Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat hippocampal membrane ChEMBL. 19053780
Ki (binding) > 850 nM Displacement of [3H]spiroperidol from dopamine D2 receptor in rat striatal membrane ChEMBL. 19053780

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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