Detailed information for compound 57433

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.517 | Formula: C25H29N3O2
  • H donors: 0 H acceptors: 2 LogP: 5.19 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCOC(=O)c1c(nc2c(c1c1ccccc1)cccc2)N1CCN(CC1)C
  • InChi: 1S/C25H29N3O2/c1-3-4-18-30-25(29)23-22(19-10-6-5-7-11-19)20-12-8-9-13-21(20)26-24(23)28-16-14-27(2)15-17-28/h5-13H,3-4,14-18H2,1-2H3
  • InChiKey: ZYSPORNILYKUOB-UHFFFAOYSA-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
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 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 %
Onchocerca volvulus Putative zinc finger protein Serotonin 3 (5-HT3) receptor   483 aa 489 aa 25.8 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 461 aa 24.3 %
Drosophila melanogaster nicotinic Acetylcholine Receptor alpha2 Serotonin 3 (5-HT3) receptor   483 aa 541 aa 25.5 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein Serotonin 3 (5-HT3) receptor   483 aa 388 aa 21.9 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type des-2 homolog Serotonin 3 (5-HT3) receptor   483 aa 464 aa 24.8 %
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 39S ribosomal protein L13, mitochondrial homolog Serotonin 3 (5-HT3) receptor   483 aa 490 aa 31.0 %
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 457 aa 26.7 %
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 Serotonin 3 (5-HT3) receptor   483 aa 387 aa 25.6 %
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Serotonin 3 (5-HT3) receptor   483 aa 445 aa 25.4 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 477 aa 26.6 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-9-II precursor, putative Serotonin 3 (5-HT3) receptor   483 aa 457 aa 24.7 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 482 aa 23.9 %
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Serotonin 3 (5-HT3) receptor   483 aa 457 aa 26.9 %
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 %
Echinococcus multilocularis nAChR subunit Serotonin 3 (5-HT3) receptor   483 aa 495 aa 24.2 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Serotonin 3 (5-HT3) receptor   483 aa 465 aa 27.3 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Serotonin 3 (5-HT3) receptor   483 aa 478 aa 25.1 %
Loa Loa (eye worm) acetylcholine receptor alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 484 aa 26.0 %
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 %
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 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0133 0.0297
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0015 0.0133 0.0297
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0015 0.0133 0.0133
Brugia malayi Cation transporter family protein 0.0015 0.0133 0.0297
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0025 0.0348 0.0348
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0025 0.0348 0.0348
Schistosoma mansoni aminopeptidase A (M01 family) 0.0025 0.0348 0.0348
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0133 0.0297
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0469 1 1
Schistosoma mansoni nAChR subunit 0.0015 0.0133 0.0133
Brugia malayi hypothetical protein 0.0025 0.0348 0.0774
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0025 0.0348 0.0348
Trypanosoma brucei aminopeptidase, putative 0.0025 0.0348 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0015 0.0133 0.0297
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0015 0.0133 0.0133
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0015 0.0133 0.0297
Loa Loa (eye worm) LGC-31 protein 0.0015 0.0133 0.0133
Schistosoma mansoni nAChR subunit 0.0015 0.0133 0.0133
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0015 0.0133 0.0133
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0025 0.0348 0.0348
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0015 0.0133 0.0133
Onchocerca volvulus 0.0015 0.0133 0.3834
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0015 0.0133 0.0133
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0025 0.0348 0.0348
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0015 0.0133 0.0133
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0015 0.0133 0.0133
Schistosoma mansoni nAChR subunit 0.0015 0.0133 0.0133
Trypanosoma cruzi aminopeptidase, putative 0.0025 0.0348 0.5
Brugia malayi Peptidase family M1 containing protein 0.0025 0.0348 0.0774
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0015 0.0133 0.0133
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0133 0.0297
Schistosoma mansoni nAChR subunit 0.0015 0.0133 0.0133
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0015 0.0133 0.0133
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0015 0.0133 0.0297
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0025 0.0348 0.0348
Loa Loa (eye worm) hypothetical protein 0.0015 0.0133 0.0133
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0025 0.0348 0.5
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0015 0.0133 0.0133
Loa Loa (eye worm) hypothetical protein 0.0025 0.0348 0.0348
Brugia malayi Cation transporter family protein 0.0015 0.0133 0.0297
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0133 0.0297
Brugia malayi Cation transporter family protein 0.0015 0.0133 0.0297
Loa Loa (eye worm) hypothetical protein 0.0015 0.0133 0.0133
Mycobacterium ulcerans aminopeptidase N PepN 0.0025 0.0348 0.5
Brugia malayi Peptidase family M1 containing protein 0.0025 0.0348 0.0774
Loa Loa (eye worm) hypothetical protein 0.0025 0.0348 0.0348
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0015 0.0133 0.0297
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0025 0.0348 0.0348
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0025 0.0348 0.0348
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0133 0.0297
Trypanosoma brucei Aminopeptidase M1, putative 0.0025 0.0348 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0015 0.0133 0.0297
Loa Loa (eye worm) ACC-1 protein 0.0015 0.0133 0.0133
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.0133 0.0133
Onchocerca volvulus 0.0015 0.0133 0.3834
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0025 0.0348 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0133 0.0133
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0015 0.0133 0.0133
Loa Loa (eye worm) hypothetical protein 0.0015 0.0133 0.0133
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0469 1 1
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0015 0.0133 0.0297
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0025 0.0348 0.5
Toxoplasma gondii aminopeptidase N, putative 0.0025 0.0348 0.5
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0015 0.0133 0.0133
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0025 0.0348 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0133 0.0133
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0025 0.0348 0.0348
Onchocerca volvulus 0.0015 0.0133 0.3834
Loa Loa (eye worm) hypothetical protein 0.0015 0.0133 0.0133
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0025 0.0348 0.5
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0025 0.0348 0.5
Echinococcus granulosus nAChR subunit 0.0015 0.0133 0.0133
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0025 0.0348 0.5
Entamoeba histolytica aminopeptidase, putative 0.0025 0.0348 0.5
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.0133 0.0133
Echinococcus multilocularis glycine receptor subunit beta 0.0015 0.0133 0.0133
Loa Loa (eye worm) hypothetical protein 0.0015 0.0133 0.0133
Echinococcus granulosus aminopeptidase N 0.0025 0.0348 0.0348
Loa Loa (eye worm) aminopeptidase N 0.0025 0.0348 0.0348
Schistosoma mansoni nAChR subunit 0.0015 0.0133 0.0133
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0015 0.0133 0.0133
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0025 0.0348 0.0348
Loa Loa (eye worm) hypothetical protein 0.0015 0.0133 0.0133
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0015 0.0133 0.0133
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0015 0.0133 0.0133
Schistosoma mansoni nAChR subunit 0.0015 0.0133 0.0133
Onchocerca volvulus 0.0025 0.0348 1
Onchocerca volvulus Putative nachr subunit 0.0015 0.0133 0.3834
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0015 0.0133 0.0297
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0015 0.0133 0.0133
Loa Loa (eye worm) hypothetical protein 0.0015 0.0133 0.0133
Loa Loa (eye worm) hypothetical protein 0.0015 0.0133 0.0133
Loa Loa (eye worm) hypothetical protein 0.0015 0.0133 0.0133
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0015 0.0133 0.0133
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0015 0.0133 0.0133
Onchocerca volvulus 0.0015 0.0133 0.3834
Onchocerca volvulus 0.0015 0.0133 0.3834
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0025 0.0348 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0025 0.0348 0.0348
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0025 0.0348 0.5
Loa Loa (eye worm) ACC-1 protein 0.0015 0.0133 0.0133
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0015 0.0133 0.0297
Loa Loa (eye worm) hypothetical protein 0.0015 0.0133 0.0133
Loa Loa (eye worm) hypothetical protein 0.0015 0.0133 0.0133
Mycobacterium ulcerans aminopeptidase N PepN 0.0025 0.0348 0.5
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0025 0.0348 0.0348
Brugia malayi hypothetical protein 0.0216 0.4493 1
Brugia malayi Peptidase family M1 containing protein 0.0025 0.0348 0.0774
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0015 0.0133 0.0133
Loa Loa (eye worm) hypothetical protein 0.0015 0.0133 0.0133
Loa Loa (eye worm) hypothetical protein 0.0015 0.0133 0.0133
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.0133 0.0133
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0015 0.0133 0.0133
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0025 0.0348 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0133 0.0133
Onchocerca volvulus 0.0025 0.0348 1
Brugia malayi TATA binding protein associated factor 0.0025 0.0348 0.0774
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0015 0.0133 0.0133
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0015 0.0133 0.0133
Echinococcus multilocularis aminopeptidase N 0.0025 0.0348 0.0348
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0015 0.0133 0.0133
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.0133 0.0133
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0133 0.0297
Loa Loa (eye worm) peptidase family M1 containing protein 0.0025 0.0348 0.0348
Trypanosoma brucei Aminopeptidase M1, putative 0.0025 0.0348 0.5
Echinococcus granulosus glycine receptor subunit beta 0.0015 0.0133 0.0133
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0025 0.0348 0.5
Schistosoma mansoni nAChR subunit 0.0015 0.0133 0.0133
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0025 0.0348 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0348 0.0348
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0025 0.0348 0.5
Brugia malayi hypothetical protein 0.0025 0.0348 0.0774
Trypanosoma cruzi aminopeptidase, putative 0.0025 0.0348 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0133 0.0133
Loa Loa (eye worm) hypothetical protein 0.0015 0.0133 0.0133
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0025 0.0348 0.5
Loa Loa (eye worm) TATA binding protein associated factor 0.0025 0.0348 0.0348
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0015 0.0133 0.0297
Onchocerca volvulus 0.0015 0.0133 0.3834
Brugia malayi excitatory GABA receptor EXP-1A 0.0015 0.0133 0.0297
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0025 0.0348 0.5
Echinococcus granulosus glycine receptor subunit beta 0.0015 0.0133 0.0133
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.0133 0.0133
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0469 1 1
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0025 0.0348 0.5
Echinococcus multilocularis glycine receptor subunit beta 0.0015 0.0133 0.0133
Trypanosoma cruzi Aminopeptidase M1, putative 0.0025 0.0348 0.5
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0015 0.0133 0.0133
Onchocerca volvulus 0.0025 0.0348 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0025 0.0348 0.0348
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0025 0.0348 0.0348
Toxoplasma gondii aminopeptidase N protein 0.0025 0.0348 0.5
Echinococcus multilocularis nAChR subunit 0.0015 0.0133 0.0133
Loa Loa (eye worm) hypothetical protein 0.0015 0.0133 0.0133
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0025 0.0348 0.0348
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0025 0.0348 0.5
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0015 0.0133 0.0133
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0015 0.0133 0.0133
Toxoplasma gondii aminopeptidase n, putative 0.0025 0.0348 0.5
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.0133 0.0133
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0015 0.0133 0.0133

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 12 nM Inhibition of [3H]-granisetron binding to 5-hydroxytryptamine 3 receptor (5-HT 3 receptor) of rat cortex and hippocampus tissue ChEMBL. 10229626
Ki (binding) = 12 nM Inhibition of [3H]-granisetron binding to 5-hydroxytryptamine 3 receptor (5-HT 3 receptor) of rat cortex and hippocampus tissue ChEMBL. 10229626

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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