Detailed information for compound 205453

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 330.488 | Formula: C19H26N2OS
  • H donors: 2 H acceptors: 1 LogP: 4.63 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCNC(=O)[C@@H]1NCc2c(C1)c1ccccc1s2
  • InChi: 1S/C19H26N2OS/c1-2-3-4-5-8-11-20-19(22)16-12-15-14-9-6-7-10-17(14)23-18(15)13-21-16/h6-7,9-10,16,21H,2-5,8,11-13H2,1H3,(H,20,22)/t16-/m1/s1
  • InChiKey: YTLRJTLYMLGUMG-MRXNPFEDSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni lipoxygenase 0.0085 0.008 0.0092
Echinococcus granulosus metabotropic glutamate receptor 5 0.0106 0.0117 0.0062
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0122 0.0147 0.0092
Schistosoma mansoni kinesin eg-5 0.0715 0.1232 0.1418
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0098 0.0102 0.0118
Entamoeba histolytica kinesin, putative 0.0715 0.1232 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.0072 0.0055 0.0063
Loa Loa (eye worm) kinesin-like protein KLP2 0.0715 0.1232 1
Echinococcus multilocularis kinesin family 1 0.5505 1 1
Schistosoma mansoni lipoxygenase 0.0122 0.0147 0.0169
Plasmodium falciparum kinesin-5 0.0715 0.1232 0.5
Giardia lamblia Kinesin-5 0.0715 0.1232 0.5
Plasmodium vivax kinesin-5 0.0715 0.1232 0.5
Schistosoma mansoni hypothetical protein 0.479 0.8691 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0078 0.0066 0.0534
Brugia malayi Metabotropic glutamate receptor precursor. 0.0086 0.0081 0.0654
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0106 0.0117 0.0062
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0122 0.0147 0.0092
Brugia malayi Kinesin motor domain containing protein 0.0715 0.1232 1
Toxoplasma gondii kinesin motor domain-containing protein 0.0715 0.1232 0.5
Loa Loa (eye worm) hypothetical protein 0.0106 0.0117 0.0316

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 126.2 nM Inhibitory concentration against 5-hydroxytryptamine 1A receptor ChEMBL. 7902439
Inhibition (binding) = 0.0000844 % Percentage inhibition against 5-hydroxytryptamine 1A receptor ChEMBL. 7902439

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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