Detailed information for compound 1820973

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.637 | Formula: C15H11BrClN5O2
  • H donors: 0 H acceptors: 4 LogP: 2.61 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)c1nnn(c1C)c1cnn(c(=O)c1Br)c1ccc(cc1)Cl
  • InChi: 1S/C15H11BrClN5O2/c1-8-14(9(2)23)19-20-21(8)12-7-18-22(15(24)13(12)16)11-5-3-10(17)4-6-11/h3-7H,1-2H3
  • InChiKey: HXPOQRIOLNUTLC-UHFFFAOYSA-N  

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 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

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

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
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0902 1 1
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0902 1 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0042 0.0014 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.007 0.0349 0.0014
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.007 0.0349 0.0014
Loa Loa (eye worm) hypothetical protein 0.0902 1 1
Giardia lamblia Hypothetical protein 0.0042 0.0014 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0042 0.0014 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0902 1 1
Schistosoma mansoni lysosomal protective protein precursor (cathepsin A) (carboxypeptidase 0.0089 0.0566 0.0225
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0902 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.007 0.0349 0.0014
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0902 1 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.0335 0.0335
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0902 1 1
Mycobacterium ulcerans hypothetical protein 0.0042 0.0014 0.5
Giardia lamblia Hypothetical protein 0.0042 0.0014 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0902 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0902 1 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0902 1 1
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0813 0.8965 0.8928
Loa Loa (eye worm) hypothetical protein 0.007 0.0349 0.0349
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0813 0.8965 0.8928
Echinococcus granulosus lysosomal protective protein 0.0902 1 1
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0902 1 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0902 1 1
Echinococcus multilocularis lysosomal protective protein 0.0902 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.007 0.0349 0.0014

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7 uM Inhibition of human recombinant GST-tagged PFKFB3 expressed in Escherichia coli BL21(DE3) using fructose 6-phosphate as substrate preincubated for 30 mins before substrate addition measured after 60 mins by kinase-glo assay ChEMBL. 24398380
Inhibition (binding) = 30 % Inhibition of PFKFB3-mediated glycolysis in human MDA-MB-231 cells assessed as extracellular acidification rate at 10 uM after 60 mins ChEMBL. 24398380

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

1 literature reference was collected for this gene.

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