Detailed information for compound 1364222

Basic information

Technical information
  • TDR Targets ID: 1364222
  • Name: ethyl 3-(4-chlorophenyl)-4-methylsulfanyl-2-s ulfanylidene-1,3-thiazole-5-carboxylate
  • MW: 345.888 | Formula: C13H12ClNO2S3
  • H donors: 0 H acceptors: 1 LogP: 4.38 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1sc(=S)n(c1SC)c1ccc(cc1)Cl
  • InChi: 1S/C13H12ClNO2S3/c1-3-17-12(16)10-11(19-2)15(13(18)20-10)9-6-4-8(14)5-7-9/h4-7H,3H2,1-2H3
  • InChiKey: OXKZIQYJGVGGBK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ethyl 3-(4-chlorophenyl)-4-methylsulfanyl-2-thioxo-thiazole-5-carboxylate
  • 3-(4-chlorophenyl)-4-(methylthio)-2-thioxo-5-thiazolecarboxylic acid ethyl ester
  • 3-(4-chlorophenyl)-4-(methylthio)-2-thioxo-thiazole-5-carboxylic acid ethyl ester
  • ethyl 3-(4-chlorophenyl)-4-(methylsulfanyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate
  • 8L-547S
  • ZINC01401006
  • MLS000327742
  • SMR000180690

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 neuropeptide S receptor 1 Starlite/ChEMBL No references
Homo sapiens galactosidase, alpha Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum ko:K01204 alpha-N-acetylgalactosaminidase [EC3.2.1.49], putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Alpha-N-acetylgalactosaminidase precursor, putative Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis Glycoside hydrolase, family 27 Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus granulosus Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Brugia malayi Melibiase family protein Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Toxoplasma gondii melibiase subfamily protein Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum expressed protein Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Neospora caninum hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
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
Loa Loa (eye worm) hypothetical protein 0.0126 0.1993 0.3145
Echinococcus granulosus biogenic amine 5HT receptor 0.0126 0.1993 0.1796
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.1948 0.5147
Brugia malayi ERG2 and Sigma1 receptor like protein 0.036 0.6282 1
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0224 0.3785 0.6009
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.1192 0.3149
Onchocerca volvulus 0.0252 0.4294 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.1948 0.5147
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.0619 0.0949
Echinococcus multilocularis serotonin receptor 0.0126 0.1993 0.1778
Brugia malayi Pre-SET motif family protein 0.0032 0.026 0.0376
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.038 0.1004
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.026 0.1337
Brugia malayi hypothetical protein 0.0251 0.4286 0.681
Echinococcus multilocularis survival motor neuron protein 1 0.0251 0.4286 0.4133
Brugia malayi Pre-SET motif family protein 0.0221 0.3734 0.5927
Loa Loa (eye worm) hypothetical protein 0.0082 0.1192 0.1865
Echinococcus granulosus neuropeptide receptor A26 0.0563 1 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0281 0.4836 0.769
Brugia malayi hypothetical protein 0.0103 0.1566 0.2464
Plasmodium vivax SET domain protein, putative 0.0032 0.026 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.026 0.0022
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0221 0.3734 0.5927
Trypanosoma cruzi C-8 sterol isomerase, putative 0.036 0.6282 1
Echinococcus multilocularis serotonin receptor 0.0126 0.1993 0.1778
Trichomonas vaginalis set domain proteins, putative 0.0252 0.4294 1
Loa Loa (eye worm) hypothetical protein 0.0184 0.3054 0.4841
Loa Loa (eye worm) hypothetical protein 0.0126 0.1993 0.3145
Entamoeba histolytica hypothetical protein 0.0038 0.038 0.5
Loa Loa (eye worm) hypothetical protein 0.036 0.6282 1
Brugia malayi hypothetical protein 0.0038 0.038 0.0567
Entamoeba histolytica hypothetical protein 0.0038 0.038 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.038 0.0144
Loa Loa (eye worm) hypothetical protein 0.0251 0.4286 0.681
Echinococcus multilocularis neuropeptide receptor A26 0.0563 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.026 0.0688
Echinococcus granulosus survival motor neuron protein 1 0.0251 0.4286 0.4146
Entamoeba histolytica hypothetical protein 0.0038 0.038 0.5
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0124 0.1948 0.1751
Echinococcus granulosus leukotriene A 4 hydrolase 0.0224 0.3785 0.3632
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0224 0.3785 1
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0124 0.1948 0.1733
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.1192 0.3149
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.026 0.0688
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.1948 0.5147
Brugia malayi Melibiase family protein 0.0082 0.1192 0.1865
Schistosoma mansoni hypothetical protein 0.0038 0.038 0.1004
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0224 0.3785 0.3618
Entamoeba histolytica hypothetical protein 0.0038 0.038 0.5
Toxoplasma gondii melibiase subfamily protein 0.0124 0.1948 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.026 0.0688
Echinococcus multilocularis neuropeptide s receptor 0.0563 1 1
Onchocerca volvulus 0.0051 0.0619 0.0888
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0019 0.0025 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0126 0.1993 0.5265
Schistosoma mansoni survival motor neuron protein 0.0051 0.0619 0.1634
Brugia malayi follicle stimulating hormone receptor 0.0281 0.4836 0.769
Schistosoma mansoni hypothetical protein 0.0051 0.0619 0.1634
Trypanosoma brucei C-8 sterol isomerase, putative 0.036 0.6282 1
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0124 0.1948 0.1733
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.038 0.0123
Leishmania major C-8 sterol isomerase-like protein 0.036 0.6282 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.1948 0.5147
Loa Loa (eye worm) hypothetical protein 0.0032 0.026 0.0376
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.026 0.0688

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.9285 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) 1.8526 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) 5.6234 uM PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.