Detailed information for compound 1992419

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 335.466 | Formula: C20H21N3S
  • H donors: 1 H acceptors: 1 LogP: 4.18 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1nn(c2c1ccc(c2)C1=CCNCC1)c1ccccc1C
  • InChi: 1S/C20H21N3S/c1-14-5-3-4-6-18(14)23-19-13-16(15-9-11-21-12-10-15)7-8-17(19)20(22-23)24-2/h3-9,13,21H,10-12H2,1-2H3
  • InChiKey: CXRDFIBCRNVOFH-UHFFFAOYSA-N  


Substructure search Similarity search

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 ketohexokinase (fructokinase) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133459 All targets in OG5_133459
Brugia malayi hypothetical protein Get druggable targets OG5_133459 All targets in OG5_133459
Onchocerca volvulus Get druggable targets OG5_133459 All targets in OG5_133459
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei ribokinase, putative ketohexokinase (fructokinase) 298 aa 307 aa 21.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus expressed conserved protein 0.009 0.0654 0.5102
Brugia malayi hypothetical protein 0.0312 0.3633 1
Onchocerca volvulus 0.0312 0.3633 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.0096 0.0731 0.0731
Echinococcus multilocularis Niemann Pick C1 protein 0.0137 0.1281 0.1281
Loa Loa (eye worm) hypothetical protein 0.005 0.0124 0.034
Echinococcus granulosus Niemann Pick C1 protein 0.0096 0.0731 0.5709
Echinococcus multilocularis expressed conserved protein 0.009 0.0654 0.0654
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0096 0.0731 0.5
Brugia malayi Niemann-Pick C1 protein precursor 0.0096 0.0731 0.2013
Echinococcus multilocularis protein dispatched 1 0.0047 0.0078 0.0078
Trichomonas vaginalis conserved hypothetical protein 0.0041 0 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.0137 0.1281 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0097 0.0751 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.0731 0.2013
Loa Loa (eye worm) hypothetical protein 0.0312 0.3633 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10000 nM BindingDB_Patents: Enzyme Assay. An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format. ChEMBL. No reference

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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