Detailed information for compound 1623233

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 341.447 | Formula: C20H27N3O2
  • H donors: 0 H acceptors: 1 LogP: 2.71 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1CCCN1CCCOc1ccc(cc1)c1cc(=O)n(nc1C)C
  • InChi: 1S/C20H27N3O2/c1-15-6-4-11-23(15)12-5-13-25-18-9-7-17(8-10-18)19-14-20(24)22(3)21-16(19)2/h7-10,14-15H,4-6,11-13H2,1-3H3/t15-/m1/s1
  • InChiKey: FVBMQXFSNPPRRM-OAHLLOKOSA-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 3a (5-HT3a) receptor Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 3A, ionotropic Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) acetylcholine receptor alpha subunit Serotonin 3a (5-HT3a) receptor   483 aa 484 aa 26.0 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-9-II precursor, putative Serotonin 3a (5-HT3a) receptor   483 aa 457 aa 24.7 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Serotonin 3a (5-HT3a) receptor   483 aa 514 aa 23.2 %
Onchocerca volvulus Serotonin 3a (5-HT3a) receptor   483 aa 461 aa 24.3 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type des-2 homolog Serotonin 3a (5-HT3a) receptor   483 aa 464 aa 24.8 %
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Serotonin 3a (5-HT3a) receptor   483 aa 470 aa 27.7 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Serotonin 3a (5-HT3a) receptor   483 aa 465 aa 27.3 %
Onchocerca volvulus Serotonin 3a (5-HT3a) receptor   483 aa 489 aa 31.3 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Serotonin 3a (5-HT3a) receptor   483 aa 478 aa 25.1 %
Onchocerca volvulus Serotonin 3a (5-HT3a) receptor   483 aa 452 aa 29.2 %
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit Serotonin 3a (5-HT3a) receptor   483 aa 457 aa 26.7 %
Drosophila melanogaster nicotinic Acetylcholine Receptor alpha2 Serotonin 3a (5-HT3a) receptor   483 aa 541 aa 25.5 %
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Serotonin 3a (5-HT3a) receptor   483 aa 445 aa 25.6 %
Onchocerca volvulus 39S ribosomal protein L13, mitochondrial homolog Serotonin 3a (5-HT3a) receptor   483 aa 490 aa 31.0 %
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Serotonin 3a (5-HT3a) receptor   483 aa 445 aa 25.4 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Serotonin 3a (5-HT3a) receptor   483 aa 465 aa 27.3 %
Echinococcus multilocularis nAChR subunit Serotonin 3a (5-HT3a) receptor   483 aa 495 aa 24.2 %
Onchocerca volvulus Putative zinc finger protein Serotonin 3a (5-HT3a) receptor   483 aa 489 aa 25.8 %
Brugia malayi Cation transporter family protein 5-hydroxytryptamine (serotonin) receptor 3A, ionotropic 484 aa 469 aa 28.6 %
Onchocerca volvulus Large subunit GTPase 1 homolog Serotonin 3a (5-HT3a) receptor   483 aa 394 aa 19.3 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Serotonin 3a (5-HT3a) receptor   483 aa 482 aa 25.1 %
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 Serotonin 3a (5-HT3a) receptor   483 aa 387 aa 25.6 %
Onchocerca volvulus Serotonin 3a (5-HT3a) receptor   483 aa 473 aa 27.5 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-3 precursor, putative Serotonin 3a (5-HT3a) receptor   483 aa 505 aa 21.2 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Serotonin 3a (5-HT3a) receptor   483 aa 482 aa 23.9 %
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Serotonin 3a (5-HT3a) receptor   483 aa 457 aa 26.9 %
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Serotonin 3a (5-HT3a) receptor   483 aa 503 aa 22.3 %
Brugia malayi Cation transporter family protein Serotonin 3a (5-HT3a) receptor   483 aa 507 aa 28.2 %
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Serotonin 3a (5-HT3a) receptor   483 aa 470 aa 26.8 %
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Serotonin 3a (5-HT3a) receptor   483 aa 463 aa 26.8 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein Serotonin 3a (5-HT3a) receptor   483 aa 388 aa 21.9 %
Onchocerca volvulus Serotonin 3a (5-HT3a) receptor   483 aa 477 aa 26.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Chlamydia trachomatis SWIB complex protein 0.1582 0.8642 0.5
Brugia malayi brahma associated protein 60 kDa 0.1582 0.8642 1
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.1582 0.8642 1
Trypanosoma cruzi hypothetical protein, conserved 0.0563 0.1969 0.5
Onchocerca volvulus Ubiquitin thioesterase ZRANB1 homolog 0.0563 0.1969 0.2279
Onchocerca volvulus 0.0563 0.1969 0.2279
Onchocerca volvulus 0.0563 0.1969 0.2279
Leishmania major hypothetical protein, conserved 0.0563 0.1969 0.5
Echinococcus granulosus Upstream activation factor subunit UAF30 0.1582 0.8642 0.8309
Schistosoma mansoni hypothetical protein 0.0563 0.1969 0.2279
Trypanosoma cruzi hypothetical protein, conserved 0.0563 0.1969 0.5
Schistosoma mansoni RNA binding protein 0.0563 0.1969 0.2279
Leishmania major hypothetical protein, conserved 0.0563 0.1969 0.5
Schistosoma mansoni hypothetical protein 0.1582 0.8642 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1582 0.8642 1
Onchocerca volvulus 0.0563 0.1969 0.2279
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0563 0.1969 0.5
Plasmodium vivax hypothetical protein, conserved 0.1582 0.8642 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.1582 0.8642 0.8309
Schistosoma mansoni TRABID protein (C64 family) 0.0563 0.1969 0.2279
Echinococcus multilocularis SWI:SNF matrix associated 0.1582 0.8642 0.8309
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.1582 0.8642 1
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0563 0.1969 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1582 0.8642 0.5
Schistosoma mansoni brg-1 associated factor 0.1582 0.8642 1
Brugia malayi SWIB/MDM2 domain containing protein 0.1582 0.8642 1
Loa Loa (eye worm) brahma associated protein 0.1582 0.8642 1
Onchocerca volvulus 0.0563 0.1969 0.2279
Echinococcus multilocularis SWI:SNF matrix associated 0.1582 0.8642 0.8309
Onchocerca volvulus 0.1582 0.8642 1
Echinococcus multilocularis tumor protein p63 0.1789 1 1
Chlamydia trachomatis DNA topoisomerase I 0.1582 0.8642 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0563 0.1969 0.5
Leishmania major hypothetical protein, conserved 0.0563 0.1969 0.5
Schistosoma mansoni fusion 0.0563 0.1969 0.2279
Leishmania major hypothetical protein, conserved 0.0563 0.1969 0.5
Brugia malayi brahma associated protein 60 kDa 0.1582 0.8642 1
Trypanosoma cruzi hypothetical protein, conserved 0.0563 0.1969 0.5
Loa Loa (eye worm) hypothetical protein 0.0563 0.1969 0.2279
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.1582 0.8642 0.5
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0563 0.1969 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1582 0.8642 1
Schistosoma mansoni hypothetical protein 0.1582 0.8642 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0563 0.1969 0.5
Loa Loa (eye worm) hypothetical protein 0.0563 0.1969 0.2279
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0563 0.1969 0.5
Schistosoma mansoni hypothetical protein 0.1582 0.8642 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.1582 0.8642 0.8309
Echinococcus multilocularis SWI:SNF matrix associated 0.1582 0.8642 0.8309
Schistosoma mansoni zinc finger protein 0.0563 0.1969 0.2279
Trypanosoma cruzi WLM domain containing protein, putative 0.0563 0.1969 0.5
Loa Loa (eye worm) hypothetical protein 0.0563 0.1969 0.2279
Loa Loa (eye worm) hypothetical protein 0.0563 0.1969 0.2279
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0563 0.1969 0.5
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.1582 0.8642 1
Leishmania major hypothetical protein, conserved 0.0563 0.1969 0.5
Loa Loa (eye worm) hypothetical protein 0.0563 0.1969 0.2279
Trypanosoma brucei hypothetical protein, conserved 0.0563 0.1969 0.5
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0563 0.1969 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0563 0.1969 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2 nM Displacement of [3H]NAMH from human cloned 5HT3 receptor expressed in CHO cells ChEMBL. 22107017
Ki (binding) = 6.5 nM Displacement of [3H]NAMH from rat cloned 5HT3 receptor expressed in CHO cells ChEMBL. 22107017

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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