Detailed information for compound 64983

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 298.315 | Formula: C16H15FN4O
  • H donors: 0 H acceptors: 3 LogP: 2.85 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOCn1nc(c(n1)c1ccc(cc1)F)c1ccncc1
  • InChi: 1S/C16H15FN4O/c1-2-22-11-21-19-15(12-3-5-14(17)6-4-12)16(20-21)13-7-9-18-10-8-13/h3-10H,2,11H2,1H3
  • InChiKey: DGXCRAFGLIAUJR-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

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
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0133 0.3289 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0133 0.3289 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0079 0.0938 0.5
Leishmania major rac serine-threonine kinase, putative,protein kinase, putative 0.0248 0.8227 1
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0289 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0131 0.3192 0.9706
Brugia malayi ribosomal protein S6 kinase alpha 3 0.0248 0.8227 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0133 0.3289 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.3192 0.2567
Giardia lamblia Kinase, AGC AKT 0.0248 0.8227 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0131 0.3192 0.9706
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0131 0.3192 0.9706
Loa Loa (eye worm) hypothetical protein 0.0133 0.3289 0.2672
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0131 0.3192 0.3879
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0079 0.0938 0.5
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0289 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0289 1 1
Onchocerca volvulus 0.0133 0.3289 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0133 0.3289 0.3997
Mycobacterium ulcerans hypothetical protein 0.0079 0.0938 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 490 nM Inhibitry activity against TNF-alpha production using lipopolysaccharide stimulated human monocytic cells ChEMBL. 12729637
IC50 (functional) = 490 nM Inhibitry activity against TNF-alpha production using lipopolysaccharide stimulated human monocytic cells ChEMBL. 12729637
IC50 (functional) = 1069 nM Inhibitry activity against TNF-alpha production using lipopolysaccharide stimulated human monocytic cells ChEMBL. 12729637
IC50 (functional) = 1069 nM Inhibitry activity against TNF-alpha production using lipopolysaccharide stimulated human monocytic cells ChEMBL. 12729637
IC50 (functional) = 1070 nM Inhibitory activity of the compound against lipopolysaccharide stimulated TNF-alpha production in THP-1 cells (human monocytic cells) ChEMBL. 15837310
IC50 (functional) = 1070 nM Inhibitory activity of the compound against lipopolysaccharide stimulated TNF-alpha production in THP-1 cells (human monocytic cells) ChEMBL. 15837310
IC50 (binding) = 2430 nM Inhibition of Mitogen-activated protein kinase p38 alpha ChEMBL. 15837310

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 12729637

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.