Detailed information for compound 1980656

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.419 | Formula: C23H21F3N2O4
  • H donors: 2 H acceptors: 4 LogP: 3.43 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1ncc(c1)c1cc(OCCCC(=O)O)cc2c1c1ccccc1C2(O)C(F)(F)F
  • InChi: 1S/C23H21F3N2O4/c1-2-28-13-14(12-27-28)17-10-15(32-9-5-8-20(29)30)11-19-21(17)16-6-3-4-7-18(16)22(19,31)23(24,25)26/h3-4,6-7,10-13,31H,2,5,8-9H2,1H3,(H,29,30)
  • InChiKey: YPXYOXCHTCVODG-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
Leishmania major developmentally regulated phosphoprotein-like protein 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 mansoni pyruvate dehydrogenase 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
Trypanosoma brucei gambiense developmentally regulated phosphoprotein 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
Brugia malayi kinase, mitochondrial precursor 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
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
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
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 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
Echinococcus granulosus 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
Trichomonas vaginalis maltase-glucoamylase, putative 0.008 0.1518 1
Trichomonas vaginalis sucrase-isomaltase, putative 0.008 0.1518 1
Onchocerca volvulus 0.0039 0.0283 0.0524
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.1096 0.3158
Schistosoma mansoni lipoxygenase 0.0096 0.2019 0.2117
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0655 0.0454
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0655 0.0655
Trichomonas vaginalis alpha-glucosidase, putative 0.008 0.1518 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.008 0.1518 0.1518
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0283 0.1865
Loa Loa (eye worm) hypothetical protein 0.0039 0.0283 0.0283
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0137 0.3276 0.308
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0178 0.4522 0.4522
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0283 0.0816
Loa Loa (eye worm) hypothetical protein 0.0039 0.0283 0.0283
Onchocerca volvulus 0.0039 0.0283 0.0524
Trypanosoma brucei glucosidase, putative 0.008 0.1518 0.4374
Onchocerca volvulus 0.0039 0.0283 0.0524
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0655 0.0383
Trypanosoma cruzi hypothetical protein, conserved 0.008 0.1518 0.4374
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.005 0.0627 0.1808
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.008 0.1518 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.008 0.1518 0.1518
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0655 0.0383
Brugia malayi beta-lactamase 0.0039 0.0283 0.0283
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.008 0.1518 1
Mycobacterium leprae conserved hypothetical protein 0.0039 0.0283 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.0283 0.0816
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0283 0.1865
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0144 0.3471 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0358 1 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0283 0.0283
Trichomonas vaginalis alpha-glucosidase, putative 0.008 0.1518 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0283 0.0283
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0144 0.3471 0.328
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0058 0.087 0.4757
Loa Loa (eye worm) beta-lactamase 0.0039 0.0283 0.0283
Trichomonas vaginalis alpha-glucosidase, putative 0.008 0.1518 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0283 0.0283
Trypanosoma cruzi hypothetical protein, conserved 0.008 0.1518 0.4374
Schistosoma mansoni alpha-glucosidase 0.0308 0.8482 1
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0178 0.4522 0.4362
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0655 0.0454
Loa Loa (eye worm) hypothetical protein 0.0039 0.0283 0.0283
Leishmania major developmentally regulated phosphoprotein-like protein 0.0144 0.3471 1
Leishmania major hypothetical protein, conserved 0.0039 0.0283 0.0816
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.1096 0.0991
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0144 0.3471 0.328
Loa Loa (eye worm) hypothetical protein 0.0144 0.3471 0.3471
Trichomonas vaginalis alpha-glucosidase, putative 0.008 0.1518 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0283 0.0283
Brugia malayi beta-lactamase family protein 0.0039 0.0283 0.0283
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.1096 1
Onchocerca volvulus 0.0207 0.5404 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0178 0.4522 0.4522
Echinococcus multilocularis lysosomal alpha glucosidase 0.0358 1 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.008 0.1518 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0655 0.0454
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.005 0.0627 0.1808
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.1096 0.0837
Schistosoma mansoni pyruvate dehydrogenase 0.0136 0.3227 0.3591
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.005 0.0627 0.1808
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0283 0.0816
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0178 0.4522 0.4522
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0655 0.0655
Schistosoma mansoni pyruvate dehydrogenase 0.0144 0.3471 0.3888
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0249 0.6664 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0655 0.0383
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.1096 1
Schistosoma mansoni alpha glucosidase 0.008 0.1518 0.1506
Schistosoma mansoni serine/threonine protein kinase 0.0178 0.4522 0.5169
Schistosoma mansoni lipoxygenase 0.0137 0.3276 0.365
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.008 0.1518 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0655 0.0383
Schistosoma mansoni alpha-glucosidase 0.0308 0.8482 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0144 0.3471 0.328
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0283 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0283 0.1865
Brugia malayi kinase, mitochondrial precursor 0.0144 0.3471 0.3471
Echinococcus multilocularis lysosomal alpha glucosidase 0.0358 1 1
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0178 0.4522 0.4362
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.1096 0.6582
Trypanosoma brucei developmentally regulated phosphoprotein 0.0144 0.3471 1
Mycobacterium leprae Probable lipase LipE 0.0039 0.0283 0.5
Echinococcus granulosus lysosomal alpha glucosidase 0.0358 1 1
Leishmania major alpha glucosidase II subunit, putative 0.008 0.1518 0.4374
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.005 0.0627 0.2787
Brugia malayi beta-lactamase family protein 0.0039 0.0283 0.0283
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.1096 0.0991
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.1096 0.1274
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.008 0.1518 1
Brugia malayi Protein kinase domain containing protein 0.0178 0.4522 0.4522
Loa Loa (eye worm) hypothetical protein 0.0039 0.0283 0.0283
Echinococcus multilocularis neutral alpha glucosidase AB 0.008 0.1518 0.1271
Trichomonas vaginalis esterase, putative 0.0039 0.0283 0.1865
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.1096 0.0837
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0178 0.4522 0.8367
Schistosoma mansoni pyruvate dehydrogenase 0.0136 0.3227 0.3591
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0283 0.1865
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0137 0.3276 0.308
Trichomonas vaginalis alpha-glucosidase, putative 0.008 0.1518 1
Echinococcus granulosus neutral alpha glucosidase AB 0.008 0.1518 0.1271
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.1096 1
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0283 0.1865

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 20 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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