Detailed information for compound 212383

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 333.427 | Formula: C21H23N3O
  • H donors: 0 H acceptors: 2 LogP: 2.97 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C(CCc2c1c1cccc3c1n2CCCC3)Cn1ccnc1C
  • InChi: 1S/C21H23N3O/c1-14-22-10-12-23(14)13-16-8-9-18-19(21(16)25)17-7-4-6-15-5-2-3-11-24(18)20(15)17/h4,6-7,10,12,16H,2-3,5,8-9,11,13H2,1H3
  • InChiKey: MZDTWMVPTDBLAX-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 Serotonin 3 (5-HT3) receptor 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
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 470 aa 27.7 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 489 aa 31.3 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 452 aa 29.2 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Serotonin 3 (5-HT3) receptor   483 aa 482 aa 25.1 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Serotonin 3 (5-HT3) receptor   483 aa 465 aa 27.3 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-3 precursor, putative Serotonin 3 (5-HT3) receptor   483 aa 505 aa 21.2 %
Onchocerca volvulus Large subunit GTPase 1 homolog Serotonin 3 (5-HT3) receptor   483 aa 394 aa 19.3 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Serotonin 3 (5-HT3) receptor   483 aa 514 aa 23.2 %
Echinococcus multilocularis nAChR subunit Serotonin 3 (5-HT3) receptor   483 aa 495 aa 24.2 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 461 aa 24.3 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Serotonin 3 (5-HT3) receptor   483 aa 465 aa 27.3 %
Loa Loa (eye worm) acetylcholine receptor alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 484 aa 26.0 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Serotonin 3 (5-HT3) receptor   483 aa 478 aa 25.1 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-9-II precursor, putative Serotonin 3 (5-HT3) receptor   483 aa 457 aa 24.7 %
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Serotonin 3 (5-HT3) receptor   483 aa 445 aa 25.6 %
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Serotonin 3 (5-HT3) receptor   483 aa 503 aa 22.3 %
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Serotonin 3 (5-HT3) receptor   483 aa 457 aa 26.9 %
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 Serotonin 3 (5-HT3) receptor   483 aa 387 aa 25.6 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 482 aa 23.9 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 477 aa 26.6 %
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 457 aa 26.7 %
Onchocerca volvulus 39S ribosomal protein L13, mitochondrial homolog Serotonin 3 (5-HT3) receptor   483 aa 490 aa 31.0 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 473 aa 27.5 %
Brugia malayi Cation transporter family protein Serotonin 3 (5-HT3) receptor   483 aa 507 aa 28.2 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type des-2 homolog Serotonin 3 (5-HT3) receptor   483 aa 464 aa 24.8 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein Serotonin 3 (5-HT3) receptor   483 aa 388 aa 21.9 %
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Serotonin 3 (5-HT3) receptor   483 aa 445 aa 25.4 %
Drosophila melanogaster nicotinic Acetylcholine Receptor alpha2 Serotonin 3 (5-HT3) receptor   483 aa 541 aa 25.5 %
Onchocerca volvulus Putative zinc finger protein Serotonin 3 (5-HT3) receptor   483 aa 489 aa 25.8 %
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 470 aa 26.8 %
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Serotonin 3 (5-HT3) receptor   483 aa 463 aa 26.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Chlamydia trachomatis dihydrofolate reductase 0.0352 1 0.5
Onchocerca volvulus 0.0015 0 0.5
Onchocerca volvulus 0.0015 0 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0352 1 0.5
Schistosoma mansoni dihydrofolate reductase 0.0352 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0352 1 0.5
Onchocerca volvulus 0.0015 0 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0135 0.3547 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0135 0.3547 0.5
Onchocerca volvulus 0.0015 0 0.5
Echinococcus granulosus dihydrofolate reductase 0.0352 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0135 0.3547 0.5
Brugia malayi Dihydrofolate reductase 0.0352 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0352 1 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0135 0.3547 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0135 0.3547 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.0352 1 1
Onchocerca volvulus 0.0015 0 0.5
Echinococcus multilocularis dihydrofolate reductase 0.0352 1 1
Onchocerca volvulus 0.0015 0 0.5
Onchocerca volvulus Putative nachr subunit 0.0015 0 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0135 0.3547 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.64 nM Displacement of [3H]- GR-65,630 binding to 5-hydroxytryptamine 3 receptor in rat brain cortical membranes ChEMBL. 8246239
Ki (binding) = 0.64 nM Displacement of [3H]- GR-65,630 binding to 5-hydroxytryptamine 3 receptor in rat brain cortical membranes ChEMBL. 8246239
Ki (binding) = 0.75 nM Displacement of [3H]- GR-65,630 binding to 5-hydroxytryptamine 3 receptor in rat brain cortical membranes ChEMBL. 8246239
Ki (binding) = 0.75 nM Displacement of [3H]- GR-65,630 binding to 5-hydroxytryptamine 3 receptor in rat brain cortical membranes ChEMBL. 8246239
Ki (binding) = 0.93 nM Displacement of [3H]- GR-65,630 binding to 5-hydroxytryptamine 3 receptor in rat brain cortical membranes ChEMBL. 8246239
Ki (binding) = 0.93 nM Displacement of [3H]- GR-65,630 binding to 5-hydroxytryptamine 3 receptor in rat brain cortical membranes ChEMBL. 8246239

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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