Detailed information for compound 1245857

Basic information

Technical information
  • TDR Targets ID: 1245857
  • Name: N-(2-oxothiolan-3-yl)-4-phenylbutanamide
  • MW: 263.355 | Formula: C14H17NO2S
  • H donors: 1 H acceptors: 2 LogP: 2.41 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1CCSC1=O)CCCc1ccccc1
  • InChi: 1S/C14H17NO2S/c16-13(15-12-9-10-18-14(12)17)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,16)
  • InChiKey: KAWYYXINCZJDIR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2-oxotetrahydrothiophen-3-yl)-4-phenyl-butanamide
  • N-(2-oxo-3-tetrahydrothiophenyl)-4-phenylbutanamide
  • N-(2-ketotetrahydrothiophen-3-yl)-4-phenyl-butyramide
  • N-(2-oxothiolan-3-yl)-4-phenyl-butanamide
  • Oprea1_396505
  • BAS 03591292
  • N-(2-Oxo-tetrahydro-thiophen-3-yl)-4-phenyl-butyramide
  • MLS000112487
  • SMR000108401
  • STK077867

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0154 0.5451 0.6083
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0095 0.3295 0.3605
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1383 0.1357
Schistosoma mansoni NADPH flavin oxidoreductase 0.0126 0.4408 0.4918
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0095 0.3295 0.3537
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1383 0.1357
Loa Loa (eye worm) hypothetical protein 0.0043 0.1383 0.1447
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1383 0.1357
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1383 0.1543
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.025 0.8962 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0124 0.4338 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.025 0.8962 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0095 0.3295 0.3537
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.0028 0.0827 0.0723
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.0028 0.0827 0.0723
Echinococcus multilocularis NADH cytochrome b5 reductase 3 0.0028 0.0827 0.0821
Brugia malayi NG,NG-dimethylarginine dimethylaminohydrolase 1, putative 0.0159 0.5639 0.625
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.1383 0.0606
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.025 0.8962 1
Brugia malayi Cytochrome b5-like Heme/Steroid binding domain containing protein 0.0028 0.0827 0.0821
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0018 0.0457 0.0403
Toxoplasma gondii ABC1 family protein 0.0043 0.1383 0.3027
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.1383 0.0606
Toxoplasma gondii ferredoxin NADP+ oxidoreductase FNR 0.0028 0.0827 0.1716
Trypanosoma cruzi oxidoreductase-protein, putative 0.0028 0.0827 0.0723
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.1383 0.0606
Leishmania major nitrate reductase, putative 0.0028 0.0827 0.0723
Plasmodium falciparum NADH-cytochrome b5 reductase, putative 0.0028 0.0827 0.0821
Trichomonas vaginalis esterase, putative 0.0043 0.1383 0.1357
Leishmania major reductase, putative 0.0028 0.0827 0.0723
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0095 0.3295 0.3537
Leishmania major oxidoreductase-like protein 0.0028 0.0827 0.0723
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.1383 0.0683
Echinococcus multilocularis ng dimethylarginine dimethylaminohydrolase 0.0159 0.5639 0.625
Onchocerca volvulus 0.0043 0.1383 0.1155
Loa Loa (eye worm) hypothetical protein 0.0043 0.1383 0.1447
Echinococcus multilocularis cytochrome b5 reductase 4 0.0028 0.0827 0.0821
Chlamydia trachomatis sulfite reductase 0.0154 0.5451 1
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.0028 0.0827 0.0723
Entamoeba histolytica type A flavoprotein, putative 0.0095 0.3295 1
Schistosoma mansoni cytochrome B5 0.0028 0.0827 0.0923
Entamoeba histolytica type A flavoprotein, putative 0.0095 0.3295 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.1383 0.0606
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.1383 0.1447
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.0028 0.0827 0.0723
Loa Loa (eye worm) hypothetical protein 0.025 0.8962 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.025 0.8962 1
Entamoeba histolytica type A flavoprotein, putative 0.0095 0.3295 1
Leishmania major NADH-cytochrome b5 reductase, putative 0.0028 0.0827 0.0723
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0095 0.3295 0.3537
Leishmania major hypothetical protein, conserved 0.0043 0.1383 0.1357
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.0028 0.0827 0.0723
Brugia malayi flavodoxin family protein 0.025 0.8962 1
Plasmodium vivax hypothetical protein, conserved 0.0095 0.3295 0.3456
Toxoplasma gondii NADH-cytochrome b5 reductase 1, putative 0.0028 0.0827 0.1716
Trypanosoma cruzi cytochrome P450 reductase, putative 0.025 0.8962 1
Echinococcus multilocularis bloom syndrome protein 0.0021 0.055 0.0508
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.1383 0.1447
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0009 0.01 0.00000000033989
Brugia malayi diaphorase 0.0028 0.0827 0.0821
Toxoplasma gondii flavodoxin domain-containing protein 0.0124 0.4338 1
Leishmania major hypothetical protein, conserved 0.0095 0.3295 0.3537
Trypanosoma cruzi cytochrome-b5 reductase, putative 0.0028 0.0827 0.0723
Loa Loa (eye worm) hypothetical protein 0.0043 0.1383 0.1447
Loa Loa (eye worm) beta-lactamase 0.0043 0.1383 0.1447
Trypanosoma cruzi p450 reductase, putative 0.025 0.8962 1
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.0028 0.0827 0.0723
Leishmania major cytochrome P450 reductase, putative 0.0221 0.7919 0.881
Giardia lamblia Nitric oxide synthase, inducible 0.0221 0.7919 1
Trypanosoma brucei NADH-cytochrome b5 reductase-like protein 0.0028 0.0827 0.0723
Giardia lamblia Flavohemoprotein lateral transfer candidate 0.0028 0.0827 0.093
Schistosoma mansoni diflavin oxidoreductase 0.0124 0.4338 0.484
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0028 0.0827 0.0723
Treponema pallidum flavodoxin 0.0095 0.3295 1
Leishmania major cytochrome-b5 reductase, putative 0.0028 0.0827 0.0723
Trypanosoma cruzi cytochrome P450 reductase, putative 0.025 0.8962 1
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.0028 0.0827 0.0723
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.1383 0.1447
Loa Loa (eye worm) FAD binding domain-containing protein 0.025 0.8962 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1383 0.1357
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.0028 0.0827 0.0723
Onchocerca volvulus 0.0043 0.1383 0.1155
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.025 0.8962 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0395 0.0333
Loa Loa (eye worm) hypothetical protein 0.0043 0.1383 0.1447
Brugia malayi FAD binding domain containing protein 0.0154 0.5451 0.6038
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0095 0.3295 0.3537
Schistosoma mansoni blooms syndrome DNA helicase 0.0016 0.0389 0.0434
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0221 0.7919 0.881
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.1383 0.0606
Loa Loa (eye worm) RecQ helicase 0.0021 0.055 0.0508
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.1383 0.0606
Mycobacterium tuberculosis Conserved protein 0.0043 0.1383 0.0606
Echinococcus granulosus ng dimethylarginine dimethylaminohydrolase 0.0159 0.5639 0.625
Leishmania major NADH-cytochrome b5 reductase, putative 0.0028 0.0827 0.0723
Mycobacterium ulcerans beta-lactamase 0.0043 0.1383 0.0683
Mycobacterium leprae conserved hypothetical protein 0.0043 0.1383 0.5
Leishmania major NADH-cytochrome b5 reductase, putative 0.0028 0.0827 0.0723
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.0028 0.0827 0.0723
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.1383 0.0606
Brugia malayi flavodoxin family protein 0.0095 0.3295 0.3605
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1383 0.1357
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0095 0.3295 0.3537
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.0028 0.0827 0.0723
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.0028 0.0827 0.0723
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.0028 0.0827 0.0723
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.025 0.8962 1
Leishmania major hypothetical protein, unknown function 0.0159 0.5639 0.621
Schistosoma mansoni NADH-cytochrome B5 reductase 0.0028 0.0827 0.0923
Trypanosoma cruzi nitrate reductase, putative 0.0028 0.0827 0.0723
Loa Loa (eye worm) FAD binding domain-containing protein 0.0154 0.5451 0.6038
Trichomonas vaginalis DNA helicase recq, putative 0.0021 0.055 0.0407
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.0028 0.0827 0.0723
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.1383 0.0683
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.1383 0.1447
Plasmodium vivax oxidoreductase NAD-binding domain containing protein 0.0028 0.0827 0.0607
Trypanosoma cruzi cytochrome-b5 reductase, putative 0.0028 0.0827 0.0723
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.0028 0.0827 0.0723
Loa Loa (eye worm) flavodoxin family protein 0.0095 0.3295 0.3605
Brugia malayi beta-lactamase family protein 0.0043 0.1383 0.1447
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0014 0.0296 0.0462
Onchocerca volvulus 0.0159 0.5639 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.025 0.8962 1
Trypanosoma brucei NADH-dependent fumarate reductase, putative 0.0028 0.0827 0.0723
Trypanosoma brucei NADH-dependent fumarate reductase 0.0028 0.0827 0.0723
Echinococcus granulosus NADPH cytochrome P450 reductase 0.025 0.8962 1
Plasmodium vivax flavodoxin domain containing protein 0.0221 0.7919 0.8795
Trichomonas vaginalis sulfite reductase, putative 0.025 0.8962 1
Brugia malayi beta-lactamase family protein 0.0043 0.1383 0.1447
Echinococcus granulosus cytochrome b5 reductase 4 0.0028 0.0827 0.0821
Loa Loa (eye worm) hypothetical protein 0.0043 0.1383 0.1447
Giardia lamblia Hypothetical protein 0.0221 0.7919 1
Trypanosoma cruzi p450 reductase, putative 0.0028 0.0827 0.0723
Leishmania major p450 reductase, putative 0.025 0.8962 1
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0095 0.3295 0.3537
Entamoeba histolytica type A flavoprotein, putative 0.0095 0.3295 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.1383 0.1357
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.025 0.8962 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.1383 0.0606
Plasmodium vivax ferredoxin--NADP reductase, putative 0.0028 0.0827 0.0607
Schistosoma mansoni DNA helicase recq1 0.0009 0.01 0.0112
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.0028 0.0827 0.0723
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.025 0.8962 1
Trypanosoma brucei oxidoreductase-protein, putative 0.0028 0.0827 0.0723
Onchocerca volvulus 0.0043 0.1383 0.1155
Loa Loa (eye worm) hypothetical protein 0.0043 0.1383 0.1447
Mycobacterium ulcerans lipase LipD 0.0043 0.1383 0.0683
Schistosoma mansoni ngng-dimethylarginine dimethylaminohydrolase 0.0159 0.5639 0.6292
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.0028 0.0827 0.0723
Echinococcus granulosus NADH cytochrome b5 reductase 3 0.0028 0.0827 0.0821
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1383 0.1543
Mycobacterium leprae Probable lipase LipE 0.0043 0.1383 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.025 0.8962 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.025 0.8962 1
Loa Loa (eye worm) hypothetical protein 0.0159 0.5639 0.625
Echinococcus granulosus cytochrome b5 reductase 4 0.0028 0.0827 0.0821
Echinococcus granulosus methionine synthase reductase 0.0154 0.5451 0.6038
Plasmodium falciparum ferredoxin--NADP reductase 0.0028 0.0827 0.0821
Schistosoma mansoni cytochrome P450 reductase 0.025 0.8962 1
Leishmania major hypothetical protein, unknown function 0.0159 0.5639 0.621
Trypanosoma brucei NADH-dependent fumarate reductase, putative 0.0028 0.0827 0.0723
Loa Loa (eye worm) diaphorase 0.0028 0.0827 0.0821
Trypanosoma brucei NADH-dependent fumarate reductase 0.0028 0.0827 0.0723
Trypanosoma cruzi reductase, putative 0.0028 0.0827 0.0723
Schistosoma mansoni ngng-dimethylarginine dimethylaminohydrolase 0.0159 0.5639 0.6292
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0095 0.3295 0.3605
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1383 0.1357
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1383 0.1357
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0095 0.3295 0.3537
Loa Loa (eye worm) cytochrome b5 reductase 4 0.0028 0.0827 0.0821
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.025 0.8962 1
Brugia malayi Bloom's syndrome protein homolog 0.0021 0.055 0.0508
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.0028 0.0827 0.0723
Trichomonas vaginalis DNA helicase recq1, putative 0.0021 0.055 0.0407
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.0028 0.0827 0.0723
Echinococcus multilocularis methionine synthase reductase 0.0154 0.5451 0.6038
Schistosoma mansoni DNA helicase recq5 0.0009 0.01 0.0112
Mycobacterium tuberculosis Conserved protein 0.0043 0.1383 0.0606
Brugia malayi FAD binding domain containing protein 0.025 0.8962 1
Trypanosoma brucei nitrate reductase, putative 0.0028 0.0827 0.0723
Leishmania major NADH-dependent fumarate reductase, putative 0.0028 0.0827 0.0723
Plasmodium vivax hypothetical protein, conserved 0.0043 0.1383 0.1248
Leishmania major NADH-dependent fumarate reductase-like protein 0.0028 0.0827 0.0723
Echinococcus granulosus bloom syndrome protein 0.0021 0.055 0.0508
Leishmania major cytochrome-b5 reductase, putative 0.0028 0.0827 0.0723
Mycobacterium ulcerans hypothetical protein 0.0043 0.1383 0.0683
Brugia malayi beta-lactamase 0.0043 0.1383 0.1447
Entamoeba histolytica type A flavoprotein, putative 0.0095 0.3295 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 1.4716 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) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 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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