Detailed information for compound 337599

Basic information

Technical information
  • TDR Targets ID: 337599
  • Name: ethyl 4-methyl-2-(4-methylpiperazin-1-yl)quin oline-3-carboxylate
  • MW: 313.394 | Formula: C18H23N3O2
  • H donors: 0 H acceptors: 2 LogP: 3.04 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(nc2c(c1C)cccc2)N1CCN(CC1)C
  • InChi: 1S/C18H23N3O2/c1-4-23-18(22)16-13(2)14-7-5-6-8-15(14)19-17(16)21-11-9-20(3)10-12-21/h5-8H,4,9-12H2,1-3H3
  • InChiKey: GJXJHVUKHDQJDR-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 4-methyl-2-(4-methyl-1-piperazinyl)-3-quinolinecarboxylic acid ethyl ester
  • 4-methyl-2-(4-methylpiperazino)quinoline-3-carboxylic acid ethyl ester
  • 4-methyl-2-(4-methylpiperazin-1-yl)quinoline-3-carboxylic acid ethyl ester

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
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-3 precursor, putative Serotonin 3 (5-HT3) receptor   483 aa 505 aa 21.2 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Serotonin 3 (5-HT3) receptor   483 aa 465 aa 27.3 %
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 39S ribosomal protein L13, mitochondrial homolog Serotonin 3 (5-HT3) receptor   483 aa 490 aa 31.0 %
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 470 aa 27.7 %
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 %
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 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 477 aa 26.6 %
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 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 %
Loa Loa (eye worm) acetylcholine receptor alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 484 aa 26.0 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Serotonin 3 (5-HT3) receptor   483 aa 465 aa 27.3 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 461 aa 24.3 %
Echinococcus multilocularis nAChR subunit Serotonin 3 (5-HT3) receptor   483 aa 495 aa 24.2 %
Brugia malayi Cation transporter family protein Serotonin 3 (5-HT3) receptor   483 aa 507 aa 28.2 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 473 aa 27.5 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type des-2 homolog Serotonin 3 (5-HT3) receptor   483 aa 464 aa 24.8 %
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 457 aa 26.7 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 489 aa 31.3 %
Onchocerca volvulus Putative zinc finger protein Serotonin 3 (5-HT3) receptor   483 aa 489 aa 25.8 %
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Serotonin 3 (5-HT3) receptor   483 aa 463 aa 26.8 %
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 470 aa 26.8 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein Serotonin 3 (5-HT3) receptor   483 aa 388 aa 21.9 %
Drosophila melanogaster nicotinic Acetylcholine Receptor alpha2 Serotonin 3 (5-HT3) receptor   483 aa 541 aa 25.5 %
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Serotonin 3 (5-HT3) receptor   483 aa 445 aa 25.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) ACC-1 protein 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0 0.5
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0015 0 0.5
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 1.1919 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 1.1919 1 1
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 1.1919 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0 0.5
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 1.1919 1 0.5
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 1.1919 1 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 1.1919 1 1
Onchocerca volvulus 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0 0.5
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 1.1919 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.4654 0.3897 0.5
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.4654 0.3897 0.5
Loa Loa (eye worm) LGC-31 protein 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.4654 0.3897 1
Loa Loa (eye worm) hypothetical protein 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.4654 0.3897 1
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0015 0 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.4654 0.3897 0.5
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0015 0 0.5
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 1.1919 1 0.5
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0015 0 0.5
Loa Loa (eye worm) ACC-1 protein 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0 0.5
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0015 0 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.4654 0.3897 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.4654 0.3897 1
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.4654 0.3897 0.5
Onchocerca volvulus 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0 0.5
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0015 0 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 1.1919 1 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 1.1919 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.4654 0.3897 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 1.1919 1 0.5
Schistosoma mansoni dihydroorotate dehydrogenase 1.1919 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0 0.5
Onchocerca volvulus 0.0015 0 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.4654 0.3897 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0 0.5
Plasmodium falciparum dihydroorotate dehydrogenase 1.1919 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0 0.5
Onchocerca volvulus Putative nachr subunit 0.0015 0 0.5
Onchocerca volvulus 0.0015 0 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.4654 0.3897 0.5
Leishmania major dihydroorotate dehydrogenase 1.1919 1 0.5
Onchocerca volvulus 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0 0.5
Onchocerca volvulus 0.0015 0 0.5
Brugia malayi Zinc finger, C2H2 type family protein 0.4654 0.3897 0.3897

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.17 nM Displacement of [3H]-granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane ChEMBL. 15887964
Ki (binding) = 0.17 nM Displacement of [3H]-granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane ChEMBL. 15887964

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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