Detailed information for compound 1454446

Basic information

Technical information
  • TDR Targets ID: 1454446
  • Name: [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
  • MW: 394.417 | Formula: C18H19FN2O5S
  • H donors: 2 H acceptors: 4 LogP: 2.11 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CNS(=O)(=O)c1ccc(cc1)C)OCC(=O)NCc1ccc(cc1)F
  • InChi: 1S/C18H19FN2O5S/c1-13-2-8-16(9-3-13)27(24,25)21-11-18(23)26-12-17(22)20-10-14-4-6-15(19)7-5-14/h2-9,21H,10-12H2,1H3,(H,20,22)
  • InChiKey: WKTUWGAVNVWKLD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(4-fluorophenyl)methylamino]-2-oxo-ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
  • 2-[(4-methylphenyl)sulfonylamino]acetic acid [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] ester
  • 2-[(4-methylphenyl)sulfonylamino]acetic acid [2-[(4-fluorobenzyl)amino]-2-keto-ethyl] ester
  • [2-[(4-fluorophenyl)methylamino]-2-oxo-ethyl] 2-[(4-methylphenyl)sulfonylamino]ethanoate
  • MLS000761435
  • SMR000370335
  • T5240410

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens pyruvate kinase, muscle Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Chlamydia trachomatis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Babesia bovis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Entamoeba histolytica pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma congolense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium yoelii pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium vivax pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium hominis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium ulcerans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Pyruvate kinase, muscle isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania donovani pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Pyruvate kinase, M2 isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium leprae Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium berghei pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Toxoplasma gondii pyruvate kinase PyK1 Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium knowlesi pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Neospora caninum Pyruvate kinase (EC 2.7.1.40), related Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum ko:K00873 pyruvate kinase [EC2.7.1.40], putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum Pyruvate kinase isozyme R, putative Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium tuberculosis Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Theileria parva pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei pyruvate kinase 1 Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium falciparum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase-PB Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium parvum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Giardia lamblia Pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyruvate kinase pyruvate kinase, muscle 605 aa 521 aa 34.9 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei pyruvate kinase 1, putative 0.004 0.069 0.5
Loa Loa (eye worm) pyruvate kinase 0.004 0.069 0.1139
Leishmania major pyruvate kinase 0.004 0.069 0.5
Schistosoma mansoni pyruvate kinase 0.004 0.069 0.0172
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.069 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.1509 0.1773
Loa Loa (eye worm) hypothetical protein 0.0055 0.1509 0.2489
Plasmodium falciparum pyruvate kinase 0.004 0.069 0.5
Schistosoma mansoni tar DNA-binding protein 0.0135 0.6062 0.5842
Brugia malayi RNA binding protein 0.0135 0.6062 1
Schistosoma mansoni tar DNA-binding protein 0.0135 0.6062 0.5842
Toxoplasma gondii pyruvate kinase PyK1 0.004 0.069 0.5
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.004 0.069 0.5
Chlamydia trachomatis pyruvate kinase 0.004 0.069 0.5
Schistosoma mansoni tar DNA-binding protein 0.0135 0.6062 0.5842
Brugia malayi Pyruvate kinase, M2 isozyme 0.004 0.069 0.0294
Echinococcus multilocularis pyruvate kinase 0.004 0.069 0.0491
Schistosoma mansoni hypothetical protein 0.0205 1 1
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.069 0.5
Mycobacterium leprae Probable pyruvate kinase PykA 0.004 0.069 0.5
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.069 0.5
Loa Loa (eye worm) RNA binding protein 0.0135 0.6062 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.1509 0.1773
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0135 0.6062 1
Echinococcus multilocularis geminin 0.0205 1 1
Giardia lamblia Pyruvate kinase 0.004 0.069 0.5
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.069 0.5
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.069 0.5
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.069 0.5
Brugia malayi TAR-binding protein 0.0135 0.6062 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0528 0.0871
Plasmodium vivax pyruvate kinase, putative 0.004 0.069 0.5
Echinococcus granulosus tar DNA binding protein 0.0135 0.6062 0.577
Brugia malayi RNA recognition motif domain containing protein 0.0135 0.6062 1
Loa Loa (eye worm) pyruvate kinase 0.004 0.069 0.1139
Schistosoma mansoni pyruvate kinase 0.004 0.069 0.0172
Echinococcus multilocularis pyruvate kinase 0.004 0.069 0.0491
Loa Loa (eye worm) TAR-binding protein 0.0135 0.6062 1
Trypanosoma brucei pyruvate kinase 1 0.004 0.069 0.5
Leishmania major pyruvate kinase 0.004 0.069 0.5
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.069 0.5
Loa Loa (eye worm) pyruvate kinase 0.004 0.069 0.1139
Brugia malayi Pyruvate kinase, muscle isozyme 0.004 0.069 0.0294
Loa Loa (eye worm) hypothetical protein 0.004 0.069 0.1139
Schistosoma mansoni hypothetical protein 0.0205 1 1
Schistosoma mansoni tar DNA-binding protein 0.0135 0.6062 0.5842
Mycobacterium ulcerans pyruvate kinase 0.004 0.069 0.5
Echinococcus multilocularis tar DNA binding protein 0.0135 0.6062 0.5977
Entamoeba histolytica pyruvate kinase, putative 0.0028 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0135 0.6062 0.5842
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.1509 0.2489

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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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