Detailed information for compound 1980679

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.419 | Formula: C23H21F3N2O4
  • H donors: 2 H acceptors: 4 LogP: 3.71 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1ncc(c1)c1cc(OCCC(C(=O)O)C)cc2c1c1ccccc1C2(O)C(F)(F)F
  • InChi: 1S/C23H21F3N2O4/c1-13(21(29)30)7-8-32-15-9-17(14-11-27-28(2)12-14)20-16-5-3-4-6-18(16)22(31,19(20)10-15)23(24,25)26/h3-6,9-13,31H,7-8H2,1-2H3,(H,29,30)
  • InChiKey: ASAOUGRGQBXCOT-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 pyruvate dehydrogenase kinase, isozyme 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase Get druggable targets OG5_127409 All targets in OG5_127409
Schistosoma mansoni pyruvate dehydrogenase Get druggable targets OG5_127409 All targets in OG5_127409
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase Get druggable targets OG5_127409 All targets in OG5_127409
Schistosoma japonicum ko:K00898 pyruvate dehydrogenase kinase [EC2.7.11.2], putative Get druggable targets OG5_127409 All targets in OG5_127409
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127409 All targets in OG5_127409
Schistosoma japonicum [Pyruvate dehydrogenase [lipoamide]] kinase, mitochondrial precursor, putative Get druggable targets OG5_127409 All targets in OG5_127409
Leishmania donovani developmentally regulated phosphoprotein-like protein Get druggable targets OG5_127409 All targets in OG5_127409
Trypanosoma cruzi developmentally regulated phosphoprotein, putative Get druggable targets OG5_127409 All targets in OG5_127409
Leishmania mexicana developmentally regulated phosphoprotein-like protein Get druggable targets OG5_127409 All targets in OG5_127409
Leishmania infantum developmentally regulated phosphoprotein-like protein Get druggable targets OG5_127409 All targets in OG5_127409
Leishmania braziliensis developmentally regulated phosphoprotein-like protein Get druggable targets OG5_127409 All targets in OG5_127409
Trypanosoma brucei developmentally regulated phosphoprotein Get druggable targets OG5_127409 All targets in OG5_127409
Trypanosoma congolense developmentally regulated phosphoprotein, putative Get druggable targets OG5_127409 All targets in OG5_127409
Brugia malayi kinase, mitochondrial precursor Get druggable targets OG5_127409 All targets in OG5_127409
Trypanosoma brucei gambiense developmentally regulated phosphoprotein Get druggable targets OG5_127409 All targets in OG5_127409
Leishmania major developmentally regulated phosphoprotein-like protein Get druggable targets OG5_127409 All targets in OG5_127409
Schistosoma mansoni pyruvate dehydrogenase Get druggable targets OG5_127409 All targets in OG5_127409
Candida albicans similar to S. pombe SPAC644.11c predicted pyruvate dehydrogenase kinase Get druggable targets OG5_127409 All targets in OG5_127409
Schistosoma mansoni pyruvate dehydrogenase Get druggable targets OG5_127409 All targets in OG5_127409
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase Get druggable targets OG5_127409 All targets in OG5_127409
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative pyruvate dehydrogenase kinase, isozyme 2 343 aa 321 aa 22.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0144 0.2836 0.2836
Echinococcus multilocularis nmda type glutamate receptor 0.0244 1 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0176 0.5123 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.0136 0.2268 0.7997
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0176 0.5123 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.0136 0.2268 0.7997
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0144 0.2836 0.2836
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0144 0.2836 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0244 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.0144 0.2836 1
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0176 0.5123 0.5
Chlamydia trachomatis glutamine binding protein 0.0176 0.5123 0.5
Brugia malayi kinase, mitochondrial precursor 0.0144 0.2836 0.5
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0176 0.5123 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0144 0.2836 0.2836
Leishmania major developmentally regulated phosphoprotein-like protein 0.0144 0.2836 0.5
Loa Loa (eye worm) hypothetical protein 0.0144 0.2836 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0176 0.5123 0.5
Trypanosoma brucei developmentally regulated phosphoprotein 0.0144 0.2836 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 23 nM BindingDB_Patents: Inhibition Assay. The inhibitory action of PDHK activity was indirectly evaluated by performing a kinase reaction in the presence of a test compound and measuring the residual PDH activity. For expression of hPDHK2 activity, Escherichia coli strain BL21(DE3) cells (Novagen) were transformed with the pET17b vector containing modified hPDHK2 cDNA. Escherichia coli were grown to an optical density 0.6 (600 nmol/L) at 30C. Protein expression was induced by the addition of 500 umol/L isopropyl-beta-thiogalactopyranoside. Escherichia coli were cultured at 30 C. for 5 hr and harvested by centrifugation. Resuspension of the Escherichia coli paste was disrupted by a microfluidizer. FLAG-Tagged protein was separated using FLAG affinity gel (Sigma). The gel was washed with 20 mmol/L N-(2-hydroxyethyl)piperazine-N'-2-ethanesulfonic acid-sodium hydroxide (HEPES-NaOH), 500 mmol/L sodium chloride, 1% ethylene glycol, and 0.1% Pluronic F-68 (pH 8.0), and the binding protein was eluted with 20 mmol/L HEPES. 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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