Detailed information for compound 1820979

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.272 | Formula: C18H18BrN5O2
  • H donors: 0 H acceptors: 4 LogP: 2.74 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)c1nnn(c1C)c1cnn(c(=O)c1Br)CCCc1ccccc1
  • InChi: 1S/C18H18BrN5O2/c1-12-17(13(2)25)21-22-24(12)15-11-20-23(18(26)16(15)19)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10H2,1-2H3
  • InChiKey: FXWLDVCXRGIOFD-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 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
Trypanosoma brucei 6-phosphofructo-2-kinase 2 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
Giardia lamblia 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
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 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
Candida albicans fructose-2,6-biphosphatase Get druggable targets OG5_126873 All targets in OG5_126873
Mycobacterium ulcerans hypothetical protein 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
Loa Loa (eye worm) hypothetical protein 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 donovani 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
Loa Loa (eye worm) hypothetical 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 mexicana 6-phosphofructo-2-kinase-like protein 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
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 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
Schistosoma japonicum 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase 2, 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 cruzi 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
Leishmania donovani 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
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
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 Get druggable targets OG5_126873 All targets in OG5_126873
Onchocerca volvulus 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
Trypanosoma brucei 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 1 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
Leishmania braziliensis 6-phosphofructo-2-kinase-like 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
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 0.0119 0.3707 0.3707
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.007 0.1423 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0252 1 1
Brugia malayi nuclear receptor NHR-88 0.0252 1 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.3707 0.3707
Echinococcus granulosus ecdysone induced protein 78C 0.0252 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0252 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0252 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0252 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0252 1 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.3707 0.3707
Loa Loa (eye worm) hypothetical protein 0.0119 0.3707 0.3707
Loa Loa (eye worm) DR-78 0.0119 0.3707 0.3707
Loa Loa (eye worm) hypothetical protein 0.0119 0.3707 0.3707
Loa Loa (eye worm) hypothetical protein 0.0252 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0252 1 1
Schistosoma mansoni coup transcription factor 0.0252 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0252 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0133 0.4381 0.3448
Loa Loa (eye worm) hypothetical protein 0.0133 0.4381 0.4381
Echinococcus granulosus nuclear receptor nhr 48 0.0119 0.3707 0.2662
Brugia malayi Nuclear hormone receptor-like 1 0.0133 0.4381 0.1071
Echinococcus granulosus FTZ F1 alpha 0.0252 1 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0042 0.0056 0.5
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0119 0.3707 0.3707
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0252 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0252 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0252 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0133 0.4381 0.1071
Loa Loa (eye worm) hypothetical protein 0.0252 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0252 1 1
Loa Loa (eye worm) hypothetical protein 0.0252 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0252 1 1
Loa Loa (eye worm) hypothetical protein 0.0252 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0119 0.3707 0.2662
Schistosoma mansoni retinoic acid receptor RXR 0.0252 1 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.3707 0.3707
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0133 0.4381 0.3448
Schistosoma mansoni RAR-like nuclear receptor 0.0252 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0252 1 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0042 0.0056 0.5
Schistosoma mansoni nuclear hormone receptor 0.0119 0.3707 0.2662
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0252 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0252 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0252 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0119 0.3707 0.2662
Schistosoma mansoni thyroid hormone receptor 0.0252 1 1
Giardia lamblia Hypothetical protein 0.0042 0.0056 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0252 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0252 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0252 1 1
Schistosoma mansoni nuclear hormone receptor 0.0252 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.007 0.1423 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0119 0.3707 0.2662
Loa Loa (eye worm) hypothetical protein 0.0119 0.3707 0.3707
Loa Loa (eye worm) hypothetical protein 0.0119 0.3707 0.3707
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0252 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0252 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0252 1 1
Loa Loa (eye worm) hypothetical protein 0.0252 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0252 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0252 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0252 1 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.3707 0.3707
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0252 1 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0119 0.3707 0.2662
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0133 0.4381 0.3448
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0252 1 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0119 0.3707 0.2662
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0252 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0252 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0252 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0252 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0252 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0119 0.3707 0.2662
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0252 1 1
Giardia lamblia Hypothetical protein 0.0042 0.0056 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.1423 0.1423
Loa Loa (eye worm) hypothetical protein 0.0133 0.4381 0.4381
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0252 1 1
Loa Loa (eye worm) hypothetical protein 0.0252 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0119 0.3707 0.2662
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0252 1 1
Loa Loa (eye worm) hypothetical protein 0.0252 1 1
Schistosoma mansoni nuclear hormone receptor 0.0119 0.3707 0.2662
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0252 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0252 1 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0119 0.3707 0.2662
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0119 0.3707 0.2662
Onchocerca volvulus 0.0119 0.3707 0.2662
Loa Loa (eye worm) hypothetical protein 0.0252 1 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.4381 0.4381
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0119 0.3707 0.2662
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0133 0.4381 0.3448
Brugia malayi nuclear hormone receptor 0.0252 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0252 1 1
Loa Loa (eye worm) nuclear hormone receptor 0.0119 0.3707 0.3707
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.007 0.1423 1
Brugia malayi steroid hormone receptor 0.0252 1 1
Schistosoma mansoni nuclear receptor 0.0119 0.3707 0.2662
Loa Loa (eye worm) hypothetical protein 0.0119 0.3707 0.3707
Brugia malayi nuclear receptor RXR 0.0133 0.4381 0.1071
Schistosoma mansoni thyroid hormone receptor 0.0252 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0252 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0133 0.4381 0.4381
Loa Loa (eye worm) hypothetical protein 0.0069 0.1367 0.1367
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0252 1 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.4381 0.4381
Onchocerca volvulus 0.0252 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0252 1 1
Schistosoma mansoni nuclear receptor 0.0119 0.3707 0.2662
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.007 0.1423 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0252 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0252 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0252 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0252 1 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.4381 0.4381
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0252 1 1
Mycobacterium ulcerans hypothetical protein 0.0042 0.0056 0.5
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0119 0.3707 0.2662
Loa Loa (eye worm) hypothetical protein 0.0119 0.3707 0.3707
Echinococcus granulosus Nuclear hormone receptor HR96 0.0119 0.3707 0.2662
Schistosoma mansoni nuclear receptor nhr-48 0.0119 0.3707 0.2662
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0119 0.3707 0.2662
Onchocerca volvulus 0.0119 0.3707 0.2662
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0252 1 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0119 0.3707 0.3707
Schistosoma mansoni zinc finger protein 0.0119 0.3707 0.2662
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0119 0.3707 0.2662
Loa Loa (eye worm) hypothetical protein 0.0119 0.3707 0.3707
Onchocerca volvulus Protein ultraspiracle homolog 0.0252 1 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.3707 0.3707
Brugia malayi hypothetical protein 0.0133 0.4381 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0252 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0252 1 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0119 0.3707 0.2662
Brugia malayi hypothetical protein 0.0133 0.4381 0.1071

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11 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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