Detailed information for compound 1402638

Basic information

Technical information
  • TDR Targets ID: 1402638
  • Name: 3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-s ulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morph olin-4-ylpropyl)propanamide
  • MW: 449.587 | Formula: C21H27N3O4S2
  • H donors: 1 H acceptors: 2 LogP: 2.22 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1/C=C/1\SC(=S)N(C1=O)CCC(=O)NCCCN1CCOCC1
  • InChi: 1S/C21H27N3O4S2/c1-27-17-6-3-2-5-16(17)15-18-20(26)24(21(29)30-18)10-7-19(25)22-8-4-9-23-11-13-28-14-12-23/h2-3,5-6,15H,4,7-14H2,1H3,(H,22,25)/b18-15-
  • InChiKey: LRMRGFYVVOHQCL-SDXDJHTJSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide
  • 3-[(5Z)-5-[(2-methoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-(3-morpholinopropyl)propanamide
  • 3-[5-[(2-methoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-(3-morpholinopropyl)propanamide
  • 3-[(5Z)-5-[(2-methoxyphenyl)methylene]-4-oxo-2-thioxo-3-thiazolidinyl]-N-(3-morpholinopropyl)propanamide
  • 3-[5-[(2-methoxyphenyl)methylene]-4-oxo-2-thioxo-3-thiazolidinyl]-N-(3-morpholinopropyl)propanamide
  • 3-[4-keto-5-(2-methoxybenzylidene)-2-thioxo-thiazolidin-3-yl]-N-(3-morpholinopropyl)propionamide
  • 3-[(5Z)-4-keto-5-(2-methoxybenzylidene)-2-thioxo-thiazolidin-3-yl]-N-(3-morpholinopropyl)propionamide
  • BAS 04797186
  • MLS000678024
  • SMR000286051

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 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_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
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
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.0016 0.006
Echinococcus multilocularis muscleblind protein 0.018 0.1694 0.637
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0234 0.2222 1
Onchocerca volvulus 0.001 0.0017 1
Trypanosoma brucei aurora B kinase 0.007 0.0604 0.2272
Toxoplasma gondii aurora kinase 0.007 0.0604 1
Loa Loa (eye worm) hypothetical protein 0.018 0.1694 0.1694
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.0055 0.0206
Echinococcus multilocularis eukaryotic translation initiation factor 2 alpha 0.0279 0.2659 1
Entamoeba histolytica protein kinase, putative 0.007 0.0604 0.222
Loa Loa (eye worm) AUR protein kinase 0.007 0.0604 0.0604
Echinococcus multilocularis tyrosine protein kinase Src64B 0.001 0.0016 0.006
Schistosoma mansoni tyrosine kinase 0.001 0.0016 0.0016
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.022 0.099
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.0016 0.006
Loa Loa (eye worm) AUR protein kinase 0.007 0.0604 0.0604
Brugia malayi Muscleblind-like protein 0.018 0.1694 0.1694
Entamoeba histolytica protein kinase, putative 0.007 0.0604 0.222
Echinococcus multilocularis muscleblind protein 1 0.018 0.1694 0.637
Echinococcus granulosus tyrosine protein kinase Src64B 0.001 0.0016 0.006
Leishmania major protein kinase, putative 0.0279 0.2659 1
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0234 0.2222 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.001 0.0016 0.006
Echinococcus multilocularis c src tyrosine kinase 0.001 0.0016 0.006
Echinococcus granulosus tyrosine protein kinase Btk29A 0.001 0.0016 0.006
Schistosoma mansoni hypothetical protein 0.0014 0.0055 0.0055
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0008 0.0004 0.0004
Brugia malayi serine/threonine-protein kinase 6 0.007 0.0604 0.0604
Echinococcus multilocularis tyrosine protein kinase Abl 0.001 0.0016 0.006
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.001 0.0016 0.006
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.007 0.0604 0.222
Leishmania major protein kinase, putative,eukaryotic translation initiation factor 2-alpha kinase precursor, putative 0.0234 0.2222 0.8206
Brugia malayi Variant SH3 domain containing protein 0.0008 0.0004 0.0004
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.007 0.0604 0.222
Brugia malayi Sex muscle abnormal protein 5 0.0008 0.0004 0.0004
Schistosoma mansoni growth factor receptor-bound protein 0.0008 0.0004 0.0004
Echinococcus granulosus tyrosine protein kinase Src42A 0.001 0.0016 0.006
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.0016 0.006
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0008 0.0004 0.0004
Plasmodium vivax serine/threonine protein kinase, putative 0.0234 0.2222 1
Loa Loa (eye worm) SRC-1 0.001 0.0016 0.0016
Echinococcus multilocularis aurora kinase A 0.007 0.0604 0.2272
Entamoeba histolytica protein kinase domain containing protein 0.007 0.0604 0.222
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.001 0.0016 0.006
Plasmodium vivax serine/threonine protein kinase 6, putative 0.007 0.0604 0.192
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.0016 0.006
Loa Loa (eye worm) hypothetical protein 0.0008 0.0004 0.0004
Echinococcus granulosus tyrosine protein kinase Lyn 0.0015 0.0071 0.0267
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.001 0.0016 0.006
Echinococcus granulosus eukaryotic translation initiation factor 2 alpha 0.0279 0.2659 1
Schistosoma mansoni protein kinase 0.007 0.0604 0.0604
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.007 0.0604 0.222
Echinococcus multilocularis growth factor receptor bound protein 2 0.0008 0.0004 0.0016
Echinococcus granulosus c src tyrosine kinase 0.001 0.0016 0.006
Schistosoma mansoni nck2/grb4 0.0008 0.0004 0.0004
Schistosoma mansoni serine/threonine protein kinase 0.007 0.0604 0.0604
Echinococcus multilocularis tyrosine protein kinase Src42A 0.001 0.0016 0.006
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.0055 0.0206
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.001 0.0016 0.006
Leishmania major protein kinase, putative 0.007 0.0604 0.1575
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.0016 0.006
Trypanosoma brucei protein kinase, putative 0.0279 0.2659 1
Brugia malayi serine/threonine kinase 12 0.007 0.0604 0.0604
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.001 0.0016 0.0016
Echinococcus granulosus serine:threonine protein kinase 12 B 0.007 0.0604 0.2272
Brugia malayi serine/threonine protein kinase 6 0.007 0.0604 0.0604
Brugia malayi SRC-1 0.001 0.0016 0.0016
Brugia malayi hypothetical protein 0.002 0.0114 0.0114
Entamoeba histolytica protein kinase domain containing protein 0.0279 0.2659 1
Entamoeba histolytica protein kinase domain containing protein 0.0279 0.2659 1
Loa Loa (eye worm) PEK/HRI protein kinase 0.0279 0.2659 0.2659
Brugia malayi Tyrosine-protein kinase abl-1 0.001 0.0016 0.0016
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.001 0.0016 0.006
Loa Loa (eye worm) hypothetical protein 0.003 0.022 0.022
Trypanosoma brucei eukaryotic translation initiation factor 2-alpha kinase 2 0.0234 0.2222 0.8354
Trypanosoma brucei eukaryotic translation initiation factor 2-alpha kinase 1, putative 0.0279 0.2659 1
Schistosoma mansoni adapter molecule crk 0.0008 0.0004 0.0004
Trichomonas vaginalis AGC family protein kinase 0.0234 0.2222 1
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.007 0.0604 0.2272
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0228 0.2167 0.9753
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.022 0.0827
Brugia malayi Variant SH3 domain containing protein 0.0008 0.0004 0.0004
Schistosoma mansoni growth factor receptor-bound protein 0.0008 0.0004 0.0004
Trypanosoma cruzi aurora B kinase, putative 0.007 0.0604 0.2719
Brugia malayi hypothetical protein 0.0279 0.2659 0.2659
Echinococcus granulosus NCK adaptor protein 0.0008 0.0004 0.0016
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.022 0.099
Entamoeba histolytica protein kinase , putative 0.007 0.0604 0.222
Schistosoma mansoni tyrosine kinase 0.001 0.0016 0.0016
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.001 0.0016 0.006
Brugia malayi hypothetical protein 0.003 0.022 0.022
Plasmodium falciparum serine/threonine protein kinase, putative 0.007 0.0604 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.0016 0.006
Echinococcus granulosus growth factor receptor bound protein 2 0.0008 0.0004 0.0016
Loa Loa (eye worm) hypothetical protein 0.018 0.1694 0.1694
Loa Loa (eye worm) AUR protein kinase 0.007 0.0604 0.0604
Schistosoma mansoni tyrosine kinase 0.001 0.0016 0.0016
Giardia lamblia Aurora kinase 0.007 0.0604 0.5
Trichomonas vaginalis STE family protein kinase 0.0234 0.2222 1
Echinococcus granulosus aurora kinase A 0.007 0.0604 0.2272
Echinococcus granulosus muscleblind protein 0.018 0.1694 0.637
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0008 0.0004 0.0004
Schistosoma mansoni tyrosine kinase 0.001 0.0016 0.0016
Echinococcus multilocularis NCK adaptor protein 0.0008 0.0004 0.0016

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.9953 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (binding) 11.2202 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) 20.5962 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) 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) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) = 89.1251 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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