Detailed information for compound 1402995

Basic information

Technical information
  • TDR Targets ID: 1402995
  • Name: 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)- N-[5-(phenylmethylsulfanyl)-1,3,4-thiadiazol- 2-yl]acetamide
  • MW: 520.645 | Formula: C22H24N4O5S3
  • H donors: 1 H acceptors: 5 LogP: 2.56 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1S(=O)(=O)N1CCOCC1)CC(=O)Nc1nnc(s1)SCc1ccccc1
  • InChi: 1S/C22H24N4O5S3/c1-30-18-8-7-17(13-19(18)34(28,29)26-9-11-31-12-10-26)14-20(27)23-21-24-25-22(33-21)32-15-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3,(H,23,24,27)
  • InChiKey: RCZUGEBVBMWWLZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(4-methoxy-3-morpholinosulfonyl-phenyl)-N-[5-(phenylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
  • 2-(4-methoxy-3-morpholinosulfonylphenyl)-N-[5-(phenylmethylthio)-1,3,4-thiadiazol-2-yl]acetamide
  • N-[5-(benzylthio)-1,3,4-thiadiazol-2-yl]-2-(4-methoxy-3-morpholinosulfonyl-phenyl)acetamide
  • 2-(4-methoxy-3-morpholin-4-ylsulfonyl-phenyl)-N-[5-(phenylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]ethanamide
  • MLS000569309
  • T5288946
  • SMR000154904

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Equus caballus Ferritin light chain 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) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein 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
Schistosoma mansoni intermediate filament proteins 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
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Intermediate filament tail domain containing 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
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein 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
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein 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
Loa Loa (eye worm) hypothetical protein 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 multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Onchocerca volvulus 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
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0154 0.5478 0.5478
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0688 0.0602
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2422 0.2422
Trichomonas vaginalis conserved hypothetical protein 0.0115 0.3925 0.5
Loa Loa (eye worm) hypothetical protein 0.0154 0.5478 0.5478
Echinococcus multilocularis lamin 0.0033 0.0688 0.2772
Loa Loa (eye worm) hypothetical protein 0.0115 0.3925 0.3925
Echinococcus granulosus intermediate filament protein 0.0033 0.0688 0.2772
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2422 0.2422
Loa Loa (eye worm) hypothetical protein 0.0115 0.3925 0.3925
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2422 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0092 0.0092
Brugia malayi hypothetical protein 0.0115 0.3925 0.3869
Brugia malayi hypothetical protein 0.0154 0.5478 0.5436
Loa Loa (eye worm) hypothetical protein 0.0033 0.0688 0.0688
Loa Loa (eye worm) hypothetical protein 0.0032 0.0665 0.0665
Loa Loa (eye worm) hypothetical protein 0.0115 0.3925 0.3925
Echinococcus multilocularis lamin dm0 0.0033 0.0688 0.2772
Loa Loa (eye worm) RNA binding protein 0.0076 0.2422 0.2422
Echinococcus granulosus lamin dm0 0.0033 0.0688 0.2772
Onchocerca volvulus 0.0115 0.3925 0.3476
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0154 0.5478 0.5436
Loa Loa (eye worm) hypothetical protein 0.0154 0.5478 0.5478
Onchocerca volvulus 0.0154 0.5478 0.5144
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0154 0.5478 0.5478
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2422 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2422 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2422 0.2351
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2422 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0024 0.0024
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0154 0.5478 0.5478
Echinococcus granulosus lamin 0.0033 0.0688 0.2772
Echinococcus multilocularis musashi 0.0033 0.0688 0.2772
Echinococcus granulosus tar DNA binding protein 0.0076 0.2422 1
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0688 0.0688
Brugia malayi TAR-binding protein 0.0076 0.2422 0.2351
Brugia malayi hypothetical protein 0.0154 0.5478 0.5436
Brugia malayi RNA binding protein 0.0076 0.2422 0.2351
Loa Loa (eye worm) hypothetical protein 0.0154 0.5478 0.5478
Brugia malayi intermediate filament protein 0.0033 0.0688 0.0602
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0154 0.5478 0.5436
Brugia malayi LBP/BPI 0.0115 0.3925 0.3869
Onchocerca volvulus 0.0154 0.5478 0.5144
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2422 1
Loa Loa (eye worm) hypothetical protein 0.0154 0.5478 0.5478
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0154 0.5478 0.5436
Loa Loa (eye worm) hypothetical protein 0.0115 0.3925 0.3925
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2422 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0688 0.0688

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 uM PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 6.3096 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
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 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
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 67.4555 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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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