Detailed information for compound 1418569

Basic information

Technical information
  • TDR Targets ID: 1418569
  • Name: 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sul fanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiaz ol-2-yl)butanamide
  • MW: 417.568 | Formula: C19H19N3O2S3
  • H donors: 1 H acceptors: 3 LogP: 4.3 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccc(cc1)/C=C/1\SC(=S)N(C1=O)CCCC(=O)Nc1nccs1
  • InChi: 1S/C19H19N3O2S3/c1-2-13-5-7-14(8-6-13)12-15-17(24)22(19(25)27-15)10-3-4-16(23)21-18-20-9-11-26-18/h5-9,11-12H,2-4,10H2,1H3,(H,20,21,23)/b15-12-
  • InChiKey: HDKLDDWHIQFXHF-QINSGFPZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
  • 4-[5-[(4-ethylphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-thiazol-2-yl-butanamide
  • 4-[(5Z)-5-[(4-ethylphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-thiazol-2-yl-butanamide
  • 4-[5-[(4-ethylphenyl)methylene]-4-oxo-2-thioxo-3-thiazolidinyl]-N-(2-thiazolyl)butanamide
  • 4-[(5Z)-5-[(4-ethylphenyl)methylene]-4-oxo-2-thioxo-3-thiazolidinyl]-N-(2-thiazolyl)butanamide
  • 4-[5-(4-ethylbenzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]-N-thiazol-2-yl-butyramide
  • 4-[(5Z)-5-(4-ethylbenzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]-N-thiazol-2-yl-butyramide
  • ST5150175
  • ZINC01168334
  • 4-[5-(4-ethylbenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-1,3-thiazol-2-ylbutanamide
  • MLS000573291
  • SMR000194793

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus methyl CpG binding domain protein 2 0.0021 0.0375 0.0609
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.1202 0.1948
Echinococcus multilocularis muscleblind protein 0.018 0.6169 1
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0071 0.0116
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0071 0.0116
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0071 0.0116
Loa Loa (eye worm) hypothetical protein 0.0046 0.1309 0.1427
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0071 0.0116
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0532 0.0532
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.001 0 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0071 0.0297
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0071 0.0116
Schistosoma mansoni hypothetical protein 0.0025 0.0532 0.2218
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0071 0.0116
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0071 0.0116
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0071 0.0297
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0071 0.0297
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0936 0.5
Echinococcus granulosus muscleblind protein 0.018 0.6169 1
Echinococcus multilocularis zinc finger protein 0.0024 0.0486 0.0788
Loa Loa (eye worm) hypothetical protein 0.0148 0.4993 0.5677
Brugia malayi Pre-SET motif family protein 0.0036 0.0936 0.0997
Treponema pallidum bacterioferrin (TpF1) 0.001 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0071 0.0116
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0402 0.0382
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0616 0.0998
Plasmodium vivax SET domain protein, putative 0.0036 0.0936 0.5
Trypanosoma brucei ISWI complex protein 0.0018 0.0299 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.2243 0.3635
Schistosoma mansoni hypothetical protein 0.0018 0.0299 0.1245
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0071 0.0297
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.1682 0.1858
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0071 0.0297
Brugia malayi PHD-finger family protein 0.003 0.0719 0.0748
Onchocerca volvulus 0.0036 0.0936 0.0871
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0071 0.0297
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0071 0.0116
Brugia malayi Bromodomain containing protein 0.0091 0.2913 0.3277
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0071 0.0116
Mycobacterium ulcerans bacterioferritin BfrA 0.001 0 0.5
Echinococcus granulosus zinc finger protein 0.0024 0.0486 0.0788
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0936 0.1517
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0071 0.0297
Mycobacterium ulcerans bacterioferritin BfrB 0.001 0 0.5
Schistosoma mansoni bromodomain containing protein 0.0076 0.2399 1
Onchocerca volvulus Huntingtin homolog 0.0148 0.4993 0.4957
Brugia malayi Bromodomain containing protein 0.0046 0.1306 0.1424
Echinococcus multilocularis muscleblind protein 1 0.018 0.6169 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0071 0.0297
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1682 0.7012
Trypanosoma cruzi ISWI complex protein 0.0018 0.0299 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.1496 0.1643
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0057 0.1682 0.2727
Trypanosoma cruzi ISWI complex protein 0.0018 0.0299 0.5
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0375 0.1565
Loa Loa (eye worm) hypothetical protein 0.018 0.6169 0.7033
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0071 0.0297
Mycobacterium tuberculosis Bacterioferritin BfrB 0.001 0 0.5
Schistosoma mansoni coup transcription factor 0.0012 0.0071 0.0297
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0375 0.1565
Brugia malayi Pre-SET motif family protein 0.0251 0.8741 1
Leishmania major hypothetical protein, conserved 0.0018 0.0299 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 0.4993 0.5677
Loa Loa (eye worm) hypothetical protein 0.0085 0.2725 0.3061
Onchocerca volvulus Huntingtin homolog 0.0148 0.4993 0.4957
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0616 0.0998
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0071 0.0116
Echinococcus granulosus histone lysine methyltransferase setb 0.0057 0.1682 0.2727
Loa Loa (eye worm) hypothetical protein 0.018 0.6169 0.7033
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8741 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0071 0.0297
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0071 0.0297
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0071 0.0116
Schistosoma mansoni zinc finger protein 0.0018 0.0299 0.1245
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0071 0.0116
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0071 0.0297
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0888 0.1439
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1682 0.7012
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0071 0.0116
Loa Loa (eye worm) hypothetical protein 0.0049 0.1412 0.1547
Brugia malayi hypothetical protein 0.0148 0.4993 0.5677
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0616 0.2567
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0936 0.39
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0936 0.39
Brugia malayi Muscleblind-like protein 0.018 0.6169 0.7033
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.2243 0.3635
Schistosoma mansoni zinc finger protein 0.0024 0.0486 0.2025
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.1202 0.1948
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0071 0.0116
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0071 0.0116
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0071 0.0116
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0071 0.0116
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0021 0.0375 0.0609

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) 0.1 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.3162 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) = 0.5623 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 0.7943 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) 1 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 2.2387 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) 18.526 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) = 31.6228 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) 32.6427 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 95.2834 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 100 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
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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