Detailed information for compound 454701

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 308.441 | Formula: C19H20N2S
  • H donors: 2 H acceptors: 0 LogP: 3.99 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1ccccc1CC1NCCc2c1[nH]c1c2cccc1
  • InChi: 1S/C19H20N2S/c1-22-18-9-5-2-6-13(18)12-17-19-15(10-11-20-17)14-7-3-4-8-16(14)21-19/h2-9,17,20-21H,10-12H2,1H3
  • InChiKey: WMZQUSIXJTZPOX-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
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

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 thioredoxin reductase 0.0266 0.5086 1
Treponema pallidum NADH oxidase 0.0092 0.0628 0.5
Plasmodium falciparum thioredoxin reductase 0.0266 0.5086 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0092 0.0628 0.1234
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0092 0.0628 0.5
Trypanosoma brucei trypanothione reductase 0.0266 0.5086 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0266 0.5086 0.4757
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0266 0.5086 1
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0457 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0092 0.0628 0.5
Brugia malayi Thioredoxin reductase 0.0266 0.5086 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0092 0.0628 0.5
Loa Loa (eye worm) glutathione reductase 0.0266 0.5086 0.5
Leishmania major trypanothione reductase 0.0266 0.5086 1
Trichomonas vaginalis glutathione reductase, putative 0.0092 0.0628 0.5
Brugia malayi glutathione reductase 0.0266 0.5086 1
Trypanosoma cruzi trypanothione reductase, putative 0.0266 0.5086 1
Trichomonas vaginalis mercuric reductase, putative 0.0092 0.0628 0.5
Plasmodium vivax glutathione reductase, putative 0.0266 0.5086 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0092 0.0628 0.5
Giardia lamblia NADH oxidase lateral transfer candidate 0.0092 0.0628 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0092 0.0628 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0266 0.5086 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0092 0.0628 0.5
Plasmodium falciparum glutathione reductase 0.0266 0.5086 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0266 0.5086 0.4757
Loa Loa (eye worm) thioredoxin reductase 0.0266 0.5086 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0092 0.0628 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0457 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) Displacement of [3H]spiperone from dopamine D2 receptor ChEMBL. 17317171
Ki (binding) 0 Displacement of [3H]spiperone from dopamine D2 receptor ChEMBL. 17317171
Ki (binding) = 0.035 uM Displacement of [3H]5CT from 5HT7 receptor expressed in HEK293 cells ChEMBL. 17317171
Ki (binding) = 0.035 uM Displacement of [3H]5CT from 5HT7 receptor expressed in HEK293 cells ChEMBL. 17317171
Ki (binding) = 95 uM Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor ChEMBL. 17317171
Ki (binding) = 95 uM Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor ChEMBL. 17317171

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.