Detailed information for compound 1472628

Basic information

Technical information
  • TDR Targets ID: 1472628
  • Name: [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxyl ate; N,N-dimethylformamide
  • MW: 521.649 | Formula: C24H31N3O6S2
  • H donors: 0 H acceptors: 5 LogP: 3.19 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(C1CCN(CC1)S(=O)(=O)c1cccs1)OCC(=O)N1CCCc2c1cccc2.O=CN(C)C
  • InChi: 1S/C21H24N2O5S2.C3H7NO/c24-19(23-11-3-6-16-5-1-2-7-18(16)23)15-28-21(25)17-9-12-22(13-10-17)30(26,27)20-8-4-14-29-20;1-4(2)3-5/h1-2,4-5,7-8,14,17H,3,6,9-13,15H2;3H,1-2H3
  • InChiKey: OTDFJWNZZFMRCH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl] 1-(2-thienylsulfonyl)piperidine-4-carboxylate; N,N-dimethylformamide
  • N,N-dimethylformamide; 1-(2-thienylsulfonyl)-4-piperidinecarboxylic acid [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] ester
  • N,N-dimethylformamide; 1-(2-thienylsulfonyl)isonipecotic acid [2-(3,4-dihydro-2H-quinolin-1-yl)-2-keto-ethyl] ester
  • [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate; N,N-dimethylmethanamide
  • MLS000054941
  • SMR000066861
  • MLS000863371
  • T5243356

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium parvum 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
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Giardia lamblia Pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis 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
Trypanosoma brucei gambiense pyruvate kinase 1, putative 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
Leishmania mexicana pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major 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) 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 yoelii pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium hominis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum 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
Brugia malayi Pyruvate kinase, M2 isozyme 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
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium ulcerans 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
Schistosoma japonicum ko:K00873 pyruvate kinase [EC2.7.1.40], 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
Echinococcus granulosus 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
Chlamydia trachomatis 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
Plasmodium falciparum 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
Leishmania major 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
Leishmania braziliensis 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
Trypanosoma congolense pyruvate kinase 1, putative 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
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus 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
Trypanosoma cruzi pyruvate kinase 2, 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
Trypanosoma brucei pyruvate kinase 1 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
Plasmodium berghei pyruvate kinase, putative 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
Plasmodium vivax pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase 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
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis 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
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
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
Loa Loa (eye worm) 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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus semaphorin 5B 0.0046 0.2112 0.2112
Echinococcus granulosus semaphorin 1A 0.0046 0.2112 0.2112
Schistosoma mansoni tar DNA-binding protein 0.0141 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.136 0.0795
Schistosoma mansoni hypothetical protein 0.0046 0.2112 0.2112
Schistosoma mansoni pyruvate kinase 0.004 0.1623 0.1623
Schistosoma mansoni tar DNA-binding protein 0.0141 1 1
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.004 0.1623 0.5
Loa Loa (eye worm) plexin A 0.0131 0.9114 0.9056
Echinococcus multilocularis tar DNA binding protein 0.0141 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.2622 0.2622
Brugia malayi TAR-binding protein 0.0141 1 1
Schistosoma mansoni pyruvate kinase 0.004 0.1623 0.1623
Schistosoma mansoni hypothetical protein 0.0064 0.3615 0.3615
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.2782 0.231
Echinococcus multilocularis hypothetical protein 0.0046 0.2112 0.2112
Loa Loa (eye worm) hypothetical protein 0.0064 0.3615 0.3197
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.1623 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.2622 0.2622
Schistosoma mansoni plexin 0.0111 0.7439 0.7439
Echinococcus granulosus plexin a4 0.0131 0.9114 0.9114
Mycobacterium ulcerans pyruvate kinase 0.004 0.1623 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.2112 0.1596
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.2622 0.2139
Brugia malayi hypothetical protein 0.0046 0.2112 0.087
Chlamydia trachomatis pyruvate kinase 0.004 0.1623 0.5
Leishmania major pyruvate kinase 0.004 0.1623 0.5
Trypanosoma brucei pyruvate kinase 1, putative 0.004 0.1623 0.5
Mycobacterium leprae Probable pyruvate kinase PykA 0.004 0.1623 0.5
Echinococcus multilocularis semaphorin 5B 0.0046 0.2112 0.2112
Loa Loa (eye worm) hypothetical protein 0.0054 0.2782 0.231
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.1623 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.2782 0.1646
Loa Loa (eye worm) RNA binding protein 0.0141 1 1
Brugia malayi hypothetical protein 0.0046 0.2112 0.087
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.2622 0.146
Schistosoma mansoni tar DNA-binding protein 0.0141 1 1
Onchocerca volvulus 0.0111 0.7439 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.2622 0.2622
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0141 1 1
Schistosoma mansoni tar DNA-binding protein 0.0141 1 1
Plasmodium falciparum pyruvate kinase 0.004 0.1623 1
Echinococcus granulosus pyruvate kinase 0.004 0.1623 0.1623
Echinococcus granulosus pyruvate kinase 0.004 0.1623 0.1623
Schistosoma mansoni hypothetical protein 0.0046 0.2112 0.2112
Toxoplasma gondii pyruvate kinase PyK1 0.004 0.1623 1
Echinococcus multilocularis pyruvate kinase 0.004 0.1623 0.1623
Loa Loa (eye worm) hypothetical protein 0.0046 0.2112 0.1596
Echinococcus multilocularis plexin a4 0.0131 0.9114 0.9114
Brugia malayi plexin A 0.0131 0.9114 0.8974
Brugia malayi Sema domain containing protein 0.0046 0.2112 0.087
Loa Loa (eye worm) hypothetical protein 0.004 0.1623 0.1075
Schistosoma mansoni plexin 0.0064 0.3615 0.3615
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.2622 0.2622
Echinococcus granulosus tar DNA binding protein 0.0141 1 1
Loa Loa (eye worm) sema domain-containing protein 0.0046 0.2112 0.1596
Brugia malayi RNA recognition motif domain containing protein 0.0141 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.2782 0.1646
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.1623 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.2112 0.1596
Entamoeba histolytica pyruvate kinase, putative 0.0028 0.0614 1
Trypanosoma brucei pyruvate kinase 1 0.004 0.1623 0.5
Loa Loa (eye worm) pyruvate kinase 0.004 0.1623 0.1075
Loa Loa (eye worm) sema domain-containing protein 0.0046 0.2112 0.1596
Loa Loa (eye worm) pyruvate kinase 0.004 0.1623 0.1075
Brugia malayi Pyruvate kinase, M2 isozyme 0.004 0.1623 0.0304
Plasmodium vivax pyruvate kinase, putative 0.004 0.1623 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.1623 0.5
Echinococcus multilocularis pyruvate kinase 0.004 0.1623 0.1623
Schistosoma mansoni semaphorin 5-related 0.0046 0.2112 0.2112
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.2622 0.2622
Loa Loa (eye worm) TAR-binding protein 0.0141 1 1
Echinococcus multilocularis pyruvate kinase 0.0032 0.0921 0.0921
Loa Loa (eye worm) pyruvate kinase 0.004 0.1623 0.1075
Brugia malayi Plexin repeat family protein 0.0111 0.7439 0.7035
Brugia malayi Pyruvate kinase, muscle isozyme 0.004 0.1623 0.0304
Loa Loa (eye worm) hypothetical protein 0.0046 0.2112 0.1596
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.2622 0.2622
Loa Loa (eye worm) hypothetical protein 0.0046 0.2112 0.1596
Leishmania major pyruvate kinase 0.004 0.1623 0.5
Onchocerca volvulus 0.0046 0.2112 0.084
Loa Loa (eye worm) hypothetical protein 0.0111 0.7439 0.7271
Schistosoma mansoni hypothetical protein 0.0037 0.136 0.136
Schistosoma mansoni tar DNA-binding protein 0.0141 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.2622 0.2622
Giardia lamblia Pyruvate kinase 0.004 0.1623 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.2112 0.1596
Brugia malayi Sema domain containing protein 0.0046 0.2112 0.087

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.1475 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 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 (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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