Detailed information for compound 64904

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 221.297 | Formula: C16H15N
  • H donors: 1 H acceptors: 0 LogP: 3.19 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCC1c2ccccc2C=Cc2c1cccc2
  • InChi: 1S/C16H15N/c17-11-16-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)16/h1-10,16H,11,17H2
  • InChiKey: BKZVRYQHIBSITO-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 2a (5-HT2a) receptor Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled 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 granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 408 aa 21.8 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 2a (5-HT2a) receptor   471 aa 422 aa 27.5 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 2a (5-HT2a) receptor   471 aa 405 aa 25.4 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 417 aa 20.6 %
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 416 aa 19.2 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 462 aa 21.2 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Serotonin 2a (5-HT2a) receptor   471 aa 435 aa 23.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0706 0.0706
Schistosoma mansoni hypothetical protein 0.0165 0.4482 0.4248
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0706 0.0311
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0706 0.0311
Echinococcus granulosus geminin 0.0165 0.4482 0.4248
Schistosoma mansoni sphingosine kinase A B 0.034 1 1
Entamoeba histolytica hypothetical protein, conserved 0.034 1 1
Brugia malayi hypoxia-induced factor 1 0.0146 0.3906 0.9101
Loa Loa (eye worm) hypoxia-induced factor 1 0.0146 0.3906 0.3906
Brugia malayi hypothetical protein 0.0035 0.0408 0.095
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0706 0.0311
Brugia malayi bHLH-PAS transcription factor 0.0035 0.0409 0.0952
Echinococcus granulosus single minded 2 0.0035 0.0409 0.0001
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0706 0.0311
Onchocerca volvulus 0.0035 0.0409 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0706 0.0311
Schistosoma mansoni single-minded 0.0047 0.0795 0.0403
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0706 0.1645
Brugia malayi hypothetical protein 0.0159 0.4292 1
Mycobacterium ulcerans hypothetical protein 0.034 1 1
Schistosoma mansoni sphingoid long chain base kinase 0.034 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0706 0.0311
Echinococcus multilocularis transfer RNA-Lys 0.0035 0.0409 0.0001
Loa Loa (eye worm) hypothetical protein 0.034 1 1
Schistosoma mansoni hypothetical protein 0.0165 0.4482 0.4248
Brugia malayi PAS domain containing protein 0.0047 0.0795 0.1851
Loa Loa (eye worm) hypothetical protein 0.0159 0.4292 0.4292
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0706 0.0311
Schistosoma mansoni aryl hydrocarbon receptor 0.0047 0.0795 0.0403
Mycobacterium tuberculosis Conserved protein 0.034 1 0.5
Echinococcus multilocularis geminin 0.0165 0.4482 0.4248
Echinococcus multilocularis sphingosine kinase 1 0.034 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 4124.99999999998 nM Binding affinity against 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells using [3H]-ketanserin ChEMBL. 11229772
Ki (binding) = 4125 nM Binding affinity against 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells using [3H]-ketanserin ChEMBL. 11229772
Ki (binding) = 4130 nM Binding affinity of the compound was performed using [3H]-ketanserin as the radioligand and stably transfected NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor (GF-62 cells). ChEMBL. 11931619
Ki (binding) = 4130 nM Binding affinity of the compound was performed using [3H]-ketanserin as the radioligand and stably transfected NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor (GF-62 cells). ChEMBL. 11931619

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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