Detailed information for compound 2156921

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 423.152 | Formula: C25H21N5S
  • H donors: 1 H acceptors: 4 LogP: 5.49 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nc(NC(c2cccc(c2)c2cccnc2)C)cc(n1)c1ccc2c(c1)scn2
  • InChi: InChI=1S/C25H21N5S/c1-16(18-5-3-6-19(11-18)21-7-4-10-26-14-21)28-25-13-23(29-17(2)30-25)20-8-9-22-24(12-20)31-15-27-22/h3-16H,1-2H3,(H,28,29,30)
  • InChiKey: CQLPQCLBTVJBBQ-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

Species Target name Source Bibliographic reference
Homo sapiens 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase 3 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans fructose-2,6-biphosphatase Get druggable targets OG5_126873 All targets in OG5_126873
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 Get druggable targets OG5_126873 All targets in OG5_126873
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 Get druggable targets OG5_126873 All targets in OG5_126873
Leishmania braziliensis 6-phosphofructo-2-kinase-like protein Get druggable targets OG5_126873 All targets in OG5_126873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126873 All targets in OG5_126873
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_126873 All targets in OG5_126873
Leishmania mexicana Get druggable targets OG5_126873 All targets in OG5_126873
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative Get druggable targets OG5_126873 All targets in OG5_126873
Leishmania infantum 6-phosphofructo-2-kinase-like protein Get druggable targets OG5_126873 All targets in OG5_126873
Trypanosoma brucei 6-phosphofructo-2-kinase 2 Get druggable targets OG5_126873 All targets in OG5_126873
Trypanosoma brucei gambiense fructose-6-phosphate2-kinase, putative Get druggable targets OG5_126873 All targets in OG5_126873
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 Get druggable targets OG5_126873 All targets in OG5_126873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126873 All targets in OG5_126873
Entamoeba histolytica phosphoglycerate mutase family protein, putative Get druggable targets OG5_126873 All targets in OG5_126873
Trypanosoma congolense 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative Get druggable targets OG5_126873 All targets in OG5_126873
Leishmania infantum 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative Get druggable targets OG5_126873 All targets in OG5_126873
Schistosoma japonicum ko:K00900 6-phosphofructo-2-kinase [EC2.7.1.105], putative Get druggable targets OG5_126873 All targets in OG5_126873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126873 All targets in OG5_126873
Schistosoma japonicum 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase 2, putative Get druggable targets OG5_126873 All targets in OG5_126873
Leishmania mexicana 6-phosphofructo-2-kinase-like protein Get druggable targets OG5_126873 All targets in OG5_126873
Trypanosoma congolense 6-phosphofructo-2-kinase 1 Get druggable targets OG5_126873 All targets in OG5_126873
Trypanosoma brucei gambiense 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative Get druggable targets OG5_126873 All targets in OG5_126873
Leishmania braziliensis 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative Get druggable targets OG5_126873 All targets in OG5_126873
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative Get druggable targets OG5_126873 All targets in OG5_126873
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative Get druggable targets OG5_126873 All targets in OG5_126873
Candida albicans fructose-2,6-biphosphatase Get druggable targets OG5_126873 All targets in OG5_126873
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative Get druggable targets OG5_126873 All targets in OG5_126873
Giardia lamblia Hypothetical protein Get druggable targets OG5_126873 All targets in OG5_126873
Leishmania donovani 6-phosphofructo-2-kinase 1 Get druggable targets OG5_126873 All targets in OG5_126873
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 Get druggable targets OG5_126873 All targets in OG5_126873
Schistosoma japonicum 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase 3, putative Get druggable targets OG5_126873 All targets in OG5_126873
Onchocerca volvulus Get druggable targets OG5_126873 All targets in OG5_126873
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative Get druggable targets OG5_126873 All targets in OG5_126873
Schistosoma mansoni 6-phosphofructokinase Get druggable targets OG5_126873 All targets in OG5_126873
Leishmania donovani 6-phosphofructo-2-kinase-like protein Get druggable targets OG5_126873 All targets in OG5_126873
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB Get druggable targets OG5_126873 All targets in OG5_126873
Giardia lamblia Hypothetical protein Get druggable targets OG5_126873 All targets in OG5_126873

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase 3 500 aa 429 aa 24.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0069 0.9706 0.9604
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0042 0.2852 0.5
Schistosoma mansoni 6-phosphofructokinase 0.007 1 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.007 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0069 0.9706 0.9706
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.007 1 0.5
Giardia lamblia Hypothetical protein 0.0042 0.2852 0.5
Onchocerca volvulus 0.007 1 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0069 0.9706 0.9706
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.007 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.007 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0069 0.9706 0.9706
Giardia lamblia Hypothetical protein 0.0042 0.2852 0.5
Mycobacterium ulcerans hypothetical protein 0.0042 0.2852 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.007 1 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0042 0.2852 0.5
Loa Loa (eye worm) hypothetical protein 0.007 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0069 0.9706 0.9706

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0 nM Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay ChEMBL. No reference
IC50 (binding) = 0 nM Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay 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.

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