Detailed information for compound 1454905

Basic information

Technical information
  • TDR Targets ID: 1454905
  • Name: [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoet hyl] 2-(naphthalen-2-ylsulfonylamino)acetate
  • MW: 476.544 | Formula: C26H24N2O5S
  • H donors: 1 H acceptors: 4 LogP: 4.67 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CNS(=O)(=O)c1ccc2c(c1)cccc2)OCC(=O)c1cc(n(c1C)c1ccccc1)C
  • InChi: 1S/C26H24N2O5S/c1-18-14-24(19(2)28(18)22-10-4-3-5-11-22)25(29)17-33-26(30)16-27-34(31,32)23-13-12-20-8-6-7-9-21(20)15-23/h3-15,27H,16-17H2,1-2H3
  • InChiKey: AQBKYYYBJIOSNU-UHFFFAOYSA-N  

Network

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Synonyms

  • [2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-oxo-ethyl] 2-(2-naphthylsulfonylamino)acetate
  • 2-(2-naphthylsulfonylamino)acetic acid [2-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-2-oxoethyl] ester
  • 2-(2-naphthylsulfonylamino)acetic acid [2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-keto-ethyl] ester
  • [2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-oxo-ethyl] 2-(naphthalen-2-ylsulfonylamino)ethanoate
  • T5289410
  • MLS000707793
  • SMR000243921

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Escherichia coli O157:H7 Shiga toxin Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trichomonas vaginalis coatomer beta subunit, putative Shiga toxin   89 aa 87 aa 27.6 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Echinococcus granulosus imidazolonepropionase Shiga toxin   89 aa 94 aa 25.5 %
Schistosoma mansoni katanin P80 subunit Shiga toxin   89 aa 72 aa 23.6 %
Echinococcus multilocularis imidazolonepropionase Shiga toxin   89 aa 94 aa 26.6 %
Schistosoma japonicum Katanin p80 WD40-containing subunit B1, putative Shiga toxin   89 aa 72 aa 23.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major DNA polymerase eta, putative 0.0054 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.16 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.5611 0.4775
Schistosoma mansoni DNA polymerase eta 0.0054 1 1
Echinococcus multilocularis musashi 0.0033 0.4129 0.3011
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.16 0.5
Echinococcus multilocularis lamin 0.0033 0.4129 0.3011
Loa Loa (eye worm) intermediate filament protein 0.0033 0.4129 0.4129
Loa Loa (eye worm) hypothetical protein 0.0033 0.4129 0.4129
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.16 0.5
Echinococcus granulosus lamin 0.0033 0.4129 0.3011
Echinococcus multilocularis dna polymerase eta 0.0054 1 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.5611 0.5
Schistosoma mansoni lamin 0.0033 0.4129 0.3011
Schistosoma mansoni lamin 0.0033 0.4129 0.3011
Echinococcus granulosus lamin dm0 0.0033 0.4129 0.3011
Onchocerca volvulus 0.0033 0.4129 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.16 0.16
Giardia lamblia DINP protein human, muc B family 0.0023 0.16 0.5
Echinococcus granulosus intermediate filament protein 0.0033 0.4129 0.3011
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.4129 0.4129
Loa Loa (eye worm) hypothetical protein 0.0054 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.16 0.5
Leishmania major DNA polymerase eta, putative 0.0038 0.5611 0.4775
Echinococcus multilocularis lamin dm0 0.0033 0.4129 0.3011
Trypanosoma brucei DNA polymerase eta, putative 0.0054 1 1
Schistosoma mansoni intermediate filament proteins 0.0033 0.4129 0.3011
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.16 0.16
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.16 0.5
Onchocerca volvulus 0.0033 0.4129 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.16 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.3966 0.3966
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.4129 0.4129
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.16 0.5
Brugia malayi intermediate filament protein 0.0033 0.4129 0.4129
Echinococcus granulosus dna polymerase eta 0.0054 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3162 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) = 2.8316 um PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 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 Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 25.898 uM PUBCHEM_BIOASSAY: Concentration response confirmation assay for small molecule inhibitors of Shiga toxin. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2342] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (binding) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 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) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 199.5262 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (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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