Detailed information for compound 929177

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.953 | Formula: C21H24ClN3OS
  • H donors: 0 H acceptors: 1 LogP: 4.83 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)N1CCN(CC1)CCCCn1c(=O)sc2c1cccc2
  • InChi: 1S/C21H24ClN3OS/c22-17-7-9-18(10-8-17)24-15-13-23(14-16-24)11-3-4-12-25-19-5-1-2-6-20(19)27-21(25)26/h1-2,5-10H,3-4,11-16H2
  • InChiKey: GTHVOLAJXJYUND-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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 7, adenylate cyclase-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Schistosoma japonicum Octopamine receptor, putative 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 ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133074 All targets in OG5_133074
Echinococcus multilocularis biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Echinococcus multilocularis serotonin 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
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Toxoplasma gondii AGC kinase 0.0212 0.3573 0.5
Echinococcus granulosus serine threonine protein kinase nrc 0.0142 0.175 0.175
Schistosoma mansoni serine/threonine-protein kinase 0.0156 0.2108 0.2108
Giardia lamblia Kinase, AGC PKA 0.0142 0.175 0.5
Entamoeba histolytica PH domain containing protein kinase, putative 0.0156 0.2108 0.4066
Echinococcus granulosus serine/threonine protein kinase 0.0156 0.2108 0.2108
Trichomonas vaginalis AGC family protein kinase 0.0226 0.393 0.7582
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0212 0.3573 0.6892
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0138 0.1643 0.1643
Trichomonas vaginalis AGC family protein kinase 0.0226 0.393 0.7582
Trichomonas vaginalis AGC family protein kinase 0.0226 0.393 0.7582
Echinococcus granulosus nervana 2 0.0138 0.1643 0.1643
Trypanosoma brucei rac serine-threonine kinase, putative 0.0226 0.393 0.5
Trichomonas vaginalis AGC family protein kinase 0.0226 0.393 0.7582
Trichomonas vaginalis AGC family protein kinase 0.0274 0.5184 1
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0142 0.175 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0153 0.2031 0.2031
Brugia malayi p70 ribosomal S6 kinase beta 0.0212 0.3573 0.6892
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0142 0.175 0.175
Trichomonas vaginalis AGC family protein kinase 0.0226 0.393 0.7582
Echinococcus multilocularis serotonin receptor 0.0153 0.2031 0.2031
Entamoeba histolytica protein kinase, putative 0.0274 0.5184 1
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0142 0.175 0.175
Brugia malayi Protein kinase domain containing protein 0.0226 0.393 0.7582
Echinococcus granulosus nervana 2 0.0138 0.1643 0.1643
Loa Loa (eye worm) hypothetical protein 0.0153 0.2031 0.3917
Schistosoma mansoni serine/threonine protein kinase 0.0274 0.5184 0.5184
Brugia malayi Protein kinase domain containing protein 0.0274 0.5184 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.0226 0.393 0.7582
Brugia malayi phosphoinositide-dependent protein kinase I 0.0274 0.5184 1
Echinococcus multilocularis nervana 2 0.0138 0.1643 0.1643
Loa Loa (eye worm) hypothetical protein 0.0153 0.2031 0.3917
Entamoeba histolytica protein kinase, putative 0.0212 0.3573 0.6892
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0274 0.5184 1
Schistosoma mansoni serine/threonine-protein kinase 0.0156 0.2108 0.2108
Echinococcus multilocularis rac serine:threonine kinase 0.0156 0.2108 0.2108
Entamoeba histolytica protein kinase 2, putative 0.0142 0.175 0.3376
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.0274 0.5184 0.5184
Trichomonas vaginalis AGC family protein kinase 0.0226 0.393 0.7582
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0274 0.5184 1
Trypanosoma cruzi Protein kinase B 0.0156 0.2108 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0138 0.1643 0.1643
Echinococcus multilocularis Glutaredoxin protein 5 0.0138 0.1643 0.1643
Trichomonas vaginalis AGC family protein kinase 0.0274 0.5184 1
Entamoeba histolytica protein kinase, putative 0.0226 0.393 0.7582
Echinococcus granulosus Glutaredoxin protein 5 0.0138 0.1643 0.1643
Schistosoma mansoni biogenic amine (5HT) receptor 0.046 1 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0156 0.2108 1
Echinococcus multilocularis biogenic amine (5HT) receptor 0.046 1 1
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0142 0.175 0.5
Echinococcus multilocularis nervana 2 0.0138 0.1643 0.1643
Echinococcus multilocularis serotonin receptor 0.0153 0.2031 0.2031
Entamoeba histolytica PH domain containing protein kinase, putative 0.0156 0.2108 0.4066
Trichomonas vaginalis AGC family protein kinase 0.0226 0.393 0.7582
Schistosoma mansoni biogenic amine (5HT) receptor 0.0153 0.2031 0.2031
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.0274 0.5184 0.5184
Trichomonas vaginalis AGC family protein kinase 0.0088 0.0358 0.069
Entamoeba histolytica protein kinase, putative 0.0226 0.393 0.7582
Trichomonas vaginalis AGC family protein kinase 0.0274 0.5184 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 46.83 nM Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry ChEMBL. 25128671
Ki (binding) = 83.33 nM Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry ChEMBL. 25128671

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.