Detailed information for compound 1668903

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.51 | Formula: C20H26N4O3S
  • H donors: 1 H acceptors: 3 LogP: 2.98 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1sc(nc1C)NC(=O)CCN1CCN(CC1)c1ccccc1
  • InChi: 1S/C20H26N4O3S/c1-3-27-19(26)18-15(2)21-20(28-18)22-17(25)9-10-23-11-13-24(14-12-23)16-7-5-4-6-8-16/h4-8H,3,9-14H2,1-2H3,(H,21,22,25)
  • InChiKey: BGWHCDNPNLRAKD-UHFFFAOYSA-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
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0081 0.1252 0.1252
Onchocerca volvulus Poor gastrulation protein homolog 0.0051 0.0408 0.5
Loa Loa (eye worm) hypothetical protein 0.0081 0.1252 0.1252
Echinococcus granulosus metabotropic glutamate receptor 2 0.0264 0.647 0.6412
Schistosoma mansoni metabotropic glutamate receptor 0.0153 0.3326 0.3439
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0051 0.0408 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0358 0.9156 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.008 0.5
Loa Loa (eye worm) hypothetical protein 0.0388 1 1
Brugia malayi metabotropic glutamate receptor type 2 0.0153 0.3326 0.4077
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0051 0.0408 0.032
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0285 0.7082 0.8914
Loa Loa (eye worm) glutamate receptor 0.0124 0.2482 0.2482
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0388 1 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0315 0.7926 1
Echinococcus granulosus GPCR family 3 C terminal 0.0051 0.0408 0.0253
Schistosoma mansoni metabotropic glutamate receptor 0.0264 0.647 0.6976
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.008 0.5
Loa Loa (eye worm) glutamate receptor 0.0315 0.7926 0.7926
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0081 0.1252 0.1252
Echinococcus multilocularis GPCR, family 3, C terminal 0.0051 0.0408 0.0253
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0042 0.016 0.016
Brugia malayi Receptor family ligand binding region containing protein 0.0081 0.1252 0.1407
Schistosoma mansoni hypothetical protein 0.0051 0.0408 0.0155
Loa Loa (eye worm) hypothetical protein 0.0051 0.0408 0.0408
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0264 0.647 0.6412

Activities

Activity type Activity value Assay description Source Reference
GI (functional) < 10 % Growth inhibition of human MDA-MB-468 cells at 10 uM after 48 hrs by coulter counter analysis ChEMBL. 22743242

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

No literature references available for this target.

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