Detailed information for compound 106129

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 348.465 | Formula: C20H20N4S
  • H donors: 0 H acceptors: 1 LogP: 4.63 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)CN1CCN(CC1)c1nc2sccc2n2c1ccc2
  • InChi: 1S/C20H20N4S/c1-2-5-16(6-3-1)15-22-10-12-23(13-11-22)19-17-7-4-9-24(17)18-8-14-25-20(18)21-19/h1-9,14H,10-13,15H2
  • InChiKey: OYASVWZGKNBLSA-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
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 3D, ionotropic Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 3E, ionotropic References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 3A, ionotropic References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 3C, ionotropic References
Bos taurus Serotonin 2a (5-HT2a) receptor Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 3B, ionotropic References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled Starlite/ChEMBL References
Rattus norvegicus Serotonin 3 (5-HT3) receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 Serotonin 3 (5-HT3) receptor   483 aa 387 aa 25.6 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   470 aa 416 aa 19.7 %
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 457 aa 26.7 %
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 470 aa 26.8 %
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 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 482 aa 23.9 %
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 %
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 granulosus nicotinic acetylcholine receptor alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 470 aa 27.7 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein Serotonin 3 (5-HT3) receptor   483 aa 388 aa 21.9 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 452 aa 29.2 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-3 precursor, putative Serotonin 3 (5-HT3) receptor   483 aa 505 aa 21.2 %
Onchocerca volvulus 39S ribosomal protein L13, mitochondrial homolog Serotonin 3 (5-HT3) receptor   483 aa 490 aa 31.0 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Serotonin 3 (5-HT3) receptor   483 aa 465 aa 27.3 %
Brugia malayi Cation transporter family protein 5-hydroxytryptamine (serotonin) receptor 3D, ionotropic 404 aa 445 aa 22.0 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Serotonin 3 (5-HT3) receptor   483 aa 482 aa 25.1 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Serotonin 3 (5-HT3) receptor   483 aa 514 aa 23.2 %
Onchocerca volvulus Large subunit GTPase 1 homolog Serotonin 3 (5-HT3) receptor   483 aa 394 aa 19.3 %
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Serotonin 3 (5-HT3) receptor   483 aa 463 aa 26.8 %
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Serotonin 3 (5-HT3) receptor   483 aa 457 aa 26.9 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 477 aa 26.6 %
Schistosoma mansoni amine GPCR Serotonin 2a (5-HT2a) receptor   470 aa 442 aa 30.1 %
Onchocerca volvulus Putative zinc finger protein Serotonin 3 (5-HT3) receptor   483 aa 489 aa 25.8 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 2a (5-HT2a) receptor   470 aa 402 aa 19.9 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 2a (5-HT2a) receptor   470 aa 418 aa 28.7 %
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 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   470 aa 456 aa 20.8 %
Echinococcus multilocularis nAChR subunit Serotonin 3 (5-HT3) receptor   483 aa 495 aa 24.2 %
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Serotonin 3 (5-HT3) receptor   483 aa 445 aa 25.4 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type des-2 homolog Serotonin 3 (5-HT3) receptor   483 aa 464 aa 24.8 %
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Serotonin 3 (5-HT3) receptor   483 aa 445 aa 25.6 %
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   470 aa 471 aa 21.2 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 489 aa 31.3 %
Echinococcus granulosus orexin receptor type 2 Serotonin 2a (5-HT2a) receptor   470 aa 380 aa 21.1 %
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   470 aa 415 aa 21.4 %
Brugia malayi Cation transporter family protein 5-hydroxytryptamine (serotonin) receptor 3A, ionotropic 484 aa 469 aa 28.6 %
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Serotonin 3 (5-HT3) receptor   483 aa 503 aa 22.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis glucosylceramidase, putative 0.2906 0.6422 0.6422
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0172 0 0.5
Echinococcus multilocularis non lysosomal glucosylceramidase 0.3569 0.7981 0.867
Onchocerca volvulus 0.1205 0.2426 0.2636
Schistosoma mansoni bile acid beta-glucosidase-related 0.3569 0.7981 0.867
Schistosoma mansoni ceramide glucosyltransferase 0.409 0.9206 1
Onchocerca volvulus Glucosylceramidase homolog 0.2906 0.6422 0.6976
Trypanosoma brucei glycosyl hydrolase-like protein 0.0172 0 0.5
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.409 0.9206 1
Trichomonas vaginalis glucosylceramidase, putative 0.2906 0.6422 0.6422
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0172 0 0.5
Giardia lamblia Ceramide glucosyltransferase 0.1854 0.3952 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0172 0 0.5
Echinococcus granulosus bile acid beta glucosidase 0.3569 0.7981 0.867
Trichomonas vaginalis glucosylceramidase, putative 0.2906 0.6422 0.6422
Trichomonas vaginalis glucosylceramidase, putative 0.4428 1 1
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0172 0 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.1793 0.3808 0.4137
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.1793 0.3808 0.3808
Brugia malayi Ceramide glucosyltransferase 0.409 0.9206 0.9206
Loa Loa (eye worm) ceramide glucosyltransferase 0.409 0.9206 0.9206
Trichomonas vaginalis glucosylceramidase, putative 0.4428 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.4428 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.4428 1 1
Schistosoma mansoni bile acid beta-glucosidase-related 0.3569 0.7981 0.867
Trichomonas vaginalis glucosylceramidase, putative 0.2906 0.6422 0.6422
Brugia malayi Serotonin receptor 0.0564 0.0921 0.0921
Trypanosoma brucei glucosidase, putative 0.0172 0 0.5
Echinococcus multilocularis ceramide glucosyltransferase 0.409 0.9206 1
Schistosoma mansoni ceramide glucosyltransferase 0.409 0.9206 1
Echinococcus granulosus non lysosomal glucosylceramidase 0.3569 0.7981 0.867
Trichomonas vaginalis glucosylceramidase, putative 0.2906 0.6422 0.6422
Echinococcus granulosus ceramide glucosyltransferase 0.409 0.9206 1
Trypanosoma cruzi hypothetical protein, conserved 0.0172 0 0.5
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0172 0 0.5
Echinococcus multilocularis bile acid beta glucosidase 0.3569 0.7981 0.867
Schistosoma mansoni alpha-glucosidase 0.1793 0.3808 0.4137
Echinococcus multilocularis lysosomal alpha glucosidase 0.1793 0.3808 0.4137
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.4428 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0172 0 0.5
Schistosoma mansoni alpha-glucosidase 0.1793 0.3808 0.4137
Trichomonas vaginalis glucosylceramidase, putative 0.4428 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.2906 0.6422 0.6422
Brugia malayi Glycosyl hydrolases family 31 protein 0.1793 0.3808 0.3808
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0172 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.2906 0.6422 0.6422
Leishmania major alpha glucosidase II subunit, putative 0.0172 0 0.5
Leishmania major glycosyl hydrolase-like protein 0.0172 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.3062 0.679 0.679
Trichomonas vaginalis glucosylceramidase, putative 0.3062 0.679 0.679
Loa Loa (eye worm) hypothetical protein 0.2409 0.5256 0.5256
Trichomonas vaginalis glucosylceramidase, putative 0.4428 1 1
Echinococcus granulosus lysosomal alpha glucosidase 0.1793 0.3808 0.4137

Activities

Activity type Activity value Assay description Source Reference
-Log IC50 (binding) = 4.03 Binding affinity for 5-hydroxytryptamine 1D receptor ChEMBL. 8642566
-Log IC50 (binding) = 4.04 Binding affinity for 5-hydroxytryptamine 1B receptor ChEMBL. 8642566
-Log IC50 (binding) = 4.71 Binding affinity towards 5-hydroxytryptamine 2A receptor ChEMBL. 8642566
-Log IC50 (binding) = 5.23 Binding affinity for 5-hydroxytryptamine 1A receptor ChEMBL. 8642566
-Log IC50 (binding) = 5.43 Binding affinity towards 5-hydroxytryptamine 2C receptor ChEMBL. 8642566
-Log IC50 (binding) = 8.34 Binding affinity towards 5-hydroxytryptamine 3 receptor ChEMBL. 8642566
-Log IC50 (binding) = 8.34 Binding affinity towards 5-hydroxytryptamine 3 receptor ChEMBL. 11229746
Change (functional) = 48 % Agonsitic activity of compound towards 5-hydroxytryptamine 3 receptor in Von Bezold-Jarisch Reflex in rats at 100 (microg/kg), evaluated as change in heart rate ChEMBL. 8642566
Change (functional) = 48 % Agonsitic activity of compound towards 5-hydroxytryptamine 3 receptor in Von Bezold-Jarisch Reflex in rats at 100 (microg/kg), evaluated as change in heart rate ChEMBL. 8642566
Change (functional) = 67 % Antagonsitic activity of compound towards 5-hydroxytryptamine 3 receptor in Von Bezold-Jarisch Reflex in rats at 100(microg/kg), evaluated as perecent inhibition of bradycardia ChEMBL. 8642566
Change (functional) = 67 % Antagonsitic activity of compound towards 5-hydroxytryptamine 3 receptor in Von Bezold-Jarisch Reflex in rats at 100(microg/kg), evaluated as perecent inhibition of bradycardia ChEMBL. 8642566
EC50 (functional) = 30 nM In vitro effective concentration of the compound against [14C]-Guanidinium uptake into NG 108-15 cells ChEMBL. 8642566
IC50 (binding) = 4.03 Binding affinity for 5-hydroxytryptamine 1D receptor ChEMBL. 8642566
IC50 (binding) = 4.04 Binding affinity for 5-hydroxytryptamine 1B receptor ChEMBL. 8642566
IC50 (binding) = 4.71 Binding affinity towards 5-hydroxytryptamine 2A receptor ChEMBL. 8642566
IC50 (binding) = 5.23 Binding affinity for 5-hydroxytryptamine 1A receptor ChEMBL. 8642566
IC50 (binding) = 5.43 Binding affinity towards 5-hydroxytryptamine 2C receptor ChEMBL. 8642566
IC50 (binding) = 8.34 Binding affinity towards 5-hydroxytryptamine 3 receptor ChEMBL. 8642566
IC50 (binding) = 8.34 Binding affinity towards 5-hydroxytryptamine 3 receptor ChEMBL. 11229746

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

2 literature references were collected for this gene.

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