Detailed information for compound 1255943

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 347.45 | Formula: C18H22FN3OS
  • H donors: 1 H acceptors: 2 LogP: 2.17 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(nc1)CNCC1(F)CCN(CC1)C(=O)c1cscc1
  • InChi: 1S/C18H22FN3OS/c1-14-2-3-16(21-10-14)11-20-13-18(19)5-7-22(8-6-18)17(23)15-4-9-24-12-15/h2-4,9-10,12,20H,5-8,11,13H2,1H3
  • InChiKey: IMDYEMPKOYETKV-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
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
Schistosoma japonicum Octopamine receptor, putative 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (5HT) 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
Echinococcus granulosus 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

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
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0109 0 0.5
Brugia malayi nuclear receptor NHR-88 0.0109 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0109 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0109 0 0.5
Loa Loa (eye worm) hypothetical protein 0.015 0.0284 1
Brugia malayi ecdysteroid receptor 0.0109 0 0.5
Brugia malayi steroid hormone receptor 0.0109 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0109 0 0.5
Onchocerca volvulus 0.0109 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0109 0 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0109 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0109 0 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.015 0.0284 0.0284
Brugia malayi Steroid receptor seven-up type 2 0.0109 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.1533 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0109 0 0.5
Echinococcus multilocularis serotonin receptor 0.015 0.0284 0.0296
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0109 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0109 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0109 0 0.5
Brugia malayi nuclear hormone receptor 0.0109 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0109 0 0.5
Echinococcus multilocularis serotonin receptor 0.015 0.0284 0.0296
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0109 0 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.015 0.0284 0.0284
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0109 0 0.5
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.1475 0.9594 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0109 0 0.5
Loa Loa (eye worm) hypothetical protein 0.015 0.0284 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0109 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0109 0 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0109 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 12 nM Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding ChEMBL. 20860381
Emax (functional) = 95 % Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding relative to serotonin ChEMBL. 20860381

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.