Detailed information for compound 251006

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 295.379 | Formula: C18H21N3O
  • H donors: 1 H acceptors: 2 LogP: 2.68 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1C2CCC1CC(C2)NC(=O)c1ccnc2c1cccc2
  • InChi: 1S/C18H21N3O/c1-21-13-6-7-14(21)11-12(10-13)20-18(22)16-8-9-19-17-5-3-2-4-15(16)17/h2-5,8-9,12-14H,6-7,10-11H2,1H3,(H,20,22)
  • InChiKey: UQQUBZJNCFEXFB-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
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 452 aa 29.2 %
Onchocerca volvulus Large subunit GTPase 1 homolog Serotonin 3 (5-HT3) receptor   483 aa 394 aa 19.3 %
Echinococcus multilocularis nAChR subunit Serotonin 3 (5-HT3) receptor   483 aa 495 aa 24.2 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 473 aa 27.5 %
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 470 aa 27.7 %
Onchocerca volvulus Putative zinc finger protein Serotonin 3 (5-HT3) receptor   483 aa 489 aa 25.8 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Serotonin 3 (5-HT3) receptor   483 aa 478 aa 25.1 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Serotonin 3 (5-HT3) receptor   483 aa 465 aa 27.3 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein Serotonin 3 (5-HT3) receptor   483 aa 388 aa 21.9 %
Loa Loa (eye worm) acetylcholine receptor alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 484 aa 26.0 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 489 aa 31.3 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Serotonin 3 (5-HT3) receptor   483 aa 482 aa 25.1 %
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Serotonin 3 (5-HT3) receptor   483 aa 457 aa 26.9 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type des-2 homolog Serotonin 3 (5-HT3) receptor   483 aa 464 aa 24.8 %
Onchocerca volvulus 39S ribosomal protein L13, mitochondrial homolog Serotonin 3 (5-HT3) receptor   483 aa 490 aa 31.0 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-9-II precursor, putative Serotonin 3 (5-HT3) receptor   483 aa 457 aa 24.7 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Serotonin 3 (5-HT3) receptor   483 aa 514 aa 23.2 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 482 aa 23.9 %
Brugia malayi Cation transporter family protein Serotonin 3 (5-HT3) receptor   483 aa 507 aa 28.2 %
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 470 aa 26.8 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Serotonin 3 (5-HT3) receptor   483 aa 465 aa 27.3 %
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 Serotonin 3 (5-HT3) receptor   483 aa 387 aa 25.6 %
Drosophila melanogaster nicotinic Acetylcholine Receptor alpha2 Serotonin 3 (5-HT3) receptor   483 aa 541 aa 25.5 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 477 aa 26.6 %
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Serotonin 3 (5-HT3) receptor   483 aa 503 aa 22.3 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 461 aa 24.3 %
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Serotonin 3 (5-HT3) receptor   483 aa 445 aa 25.6 %
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Serotonin 3 (5-HT3) receptor   483 aa 463 aa 26.8 %
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 a11 subunit Serotonin 3 (5-HT3) receptor   483 aa 445 aa 25.4 %
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 457 aa 26.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis neuroligin 0.0024 0.0723 0.0723
Echinococcus granulosus carboxylesterase 5A 0.0144 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0024 0.0723 0.0723
Echinococcus multilocularis para nitrobenzyl esterase 0.0024 0.0723 0.0723
Echinococcus multilocularis BC026374 protein (S09 family) 0.0024 0.0723 0.0723
Loa Loa (eye worm) hypothetical protein 0.0024 0.0723 0.0723
Brugia malayi Carboxylesterase family protein 0.0024 0.0723 0.0723
Brugia malayi hypothetical protein 0.0024 0.0723 0.0723
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0024 0.0723 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0723 0.0723
Brugia malayi Carboxylesterase family protein 0.0024 0.0723 0.0723
Onchocerca volvulus 0.0024 0.0723 1
Brugia malayi Carboxylesterase family protein 0.0144 1 1
Echinococcus granulosus acetylcholinesterase 0.0144 1 1
Schistosoma mansoni gliotactin 0.0024 0.0723 0.0723
Loa Loa (eye worm) carboxylesterase 0.0144 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0024 0.0723 0.0723
Loa Loa (eye worm) hypothetical protein 0.0024 0.0723 0.0723
Onchocerca volvulus 0.0024 0.0723 1
Echinococcus granulosus para nitrobenzyl esterase 0.0024 0.0723 0.0723
Onchocerca volvulus 0.0024 0.0723 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0024 0.0723 0.0723
Onchocerca volvulus 0.0024 0.0723 1
Loa Loa (eye worm) carboxylesterase 0.0024 0.0723 0.0723
Loa Loa (eye worm) hypothetical protein 0.0024 0.0723 0.0723
Onchocerca volvulus 0.0024 0.0723 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0723 0.0723
Loa Loa (eye worm) hypothetical protein 0.0144 1 1
Brugia malayi Carboxylesterase family protein 0.0024 0.0723 0.0723
Loa Loa (eye worm) acetylcholinesterase 1 0.0144 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0024 0.0723 0.0723
Mycobacterium ulcerans carboxylesterase, LipT 0.0024 0.0723 0.5
Echinococcus granulosus neuroligin 0.0024 0.0723 0.0723
Loa Loa (eye worm) hypothetical protein 0.0144 1 1
Brugia malayi Carboxylesterase family protein 0.0024 0.0723 0.0723
Schistosoma mansoni neuroligin 3 (S09 family) 0.0024 0.0723 0.0723
Echinococcus multilocularis acetylcholinesterase 0.0144 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0723 0.0723
Mycobacterium tuberculosis Carboxylesterase LipT 0.0024 0.0723 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0024 0.0723 0.0723
Loa Loa (eye worm) hypothetical protein 0.0024 0.0723 0.0723
Echinococcus multilocularis acetylcholinesterase 0.0144 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0144 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0144 1 1
Loa Loa (eye worm) carboxylesterase 0.0024 0.0723 0.0723
Trichomonas vaginalis spcc417.12 protein, putative 0.0024 0.0723 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0024 0.0723 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0024 0.0723 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0024 0.0723 0.0723
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0024 0.0723 0.0723
Echinococcus granulosus acetylcholinesterase 0.0144 1 1
Schistosoma mansoni acetylcholinesterase 0.0024 0.0723 0.0723

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) 0 mg kg-1 Inhibition of 5-HT induced bradycardia [Benzold-Jarisch (BJ) reflex test] in rats at 5 min administered intravenously; not tested ChEMBL. 1479589
Ki (binding) > 100 nM Ability to displace [3H]-quipazine binding to 5-hydroxytryptamine 3 receptor sites in NG 108-15. ChEMBL. 1479589
Ki (binding) > 100 nM Ability to displace [3H]-quipazine binding to 5-hydroxytryptamine 3 receptor sites in NG 108-15. ChEMBL. 1479589

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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