Detailed information for compound 1427876

Basic information

Technical information
  • TDR Targets ID: 1427876
  • Name: S-(4,5-dihydro-1,3-thiazol-2-yl) 3,4-dimethox ybenzenecarbothioate
  • MW: 283.367 | Formula: C12H13NO3S2
  • H donors: 0 H acceptors: 1 LogP: 2.67 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)C(=O)SC1=NCCS1
  • InChi: 1S/C12H13NO3S2/c1-15-9-4-3-8(7-10(9)16-2)11(14)18-12-13-5-6-17-12/h3-4,7H,5-6H2,1-2H3
  • InChiKey: ATQUXBUFVBYGII-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • S-(4,5-dihydrothiazol-2-yl) 3,4-dimethoxybenzenecarbothioate
  • 3,4-dimethoxybenzenecarbothioic acid S-(4,5-dihydrothiazol-2-yl) ester
  • 3,4-dimethoxythiobenzoic acid S-(4,5-dihydrothiazol-2-yl) ester
  • ZINC00167990
  • Oprea1_074360
  • MLS000111316
  • SMR000107241
  • Oprea1_823530

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 GNAS complex locus Starlite/ChEMBL No references
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Wolbachia endosymbiont of Brugia malayi amidophosphoribosyltransferase 0.0448 0.2315 0.5
Mycobacterium ulcerans orotate phosphoribosyltransferase 0.0448 0.2315 0.2053
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.003 0.003
Mycobacterium tuberculosis Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor 0.1465 0.7651 1
Mycobacterium tuberculosis Conserved protein 0.0448 0.2315 0.2712
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0256 0.0256
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.033 0.033
Mycobacterium tuberculosis Probable orotate phosphoribosyltransferase PyrE (OPRT) (oprtase) 0.0448 0.2315 0.2712
Toxoplasma gondii hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT 0.1913 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.003 0.003
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.003 0.003
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.0012 0.003 0.013
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.1913 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.003 0.003
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.1913 1 1
Mycobacterium tuberculosis Conserved protein 0.0448 0.2315 0.2712
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.1913 1 1
Treponema pallidum phosphoribosylpyrophosphate synthetase 0.0448 0.2315 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.003 0.003
Schistosoma mansoni uracil phosphoribosyltransferase 0.0448 0.2315 0.2315
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.1913 1 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.1913 1 1
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.1913 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.003 0.013
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.003 0.003
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0256 0.0256
Treponema pallidum hypothetical protein 0.0448 0.2315 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.003 0.003
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.1913 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.003 0.003
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.003 0.003
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.003 0.003
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.0305 0.1318
Echinococcus granulosus FTZ F1 alpha 0.0012 0.003 0.003
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.003 0.013
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.003 0.013
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.003 0.003
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.003 0.003
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.003 0.003
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.003 0.003
Mycobacterium tuberculosis Conserved hypothetical protein 0.0448 0.2315 0.2712
Leishmania major adenine phosphoribosyltransferase 0.0448 0.2315 0.2053
Loa Loa (eye worm) hypothetical protein 0.0012 0.003 0.013
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.003 0.003
Echinococcus multilocularis uridine 5' monophosphate synthase 0.0448 0.2315 0.2315
Mycobacterium ulcerans hypothetical protein 0.0448 0.2315 0.2053
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.003 0.003
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.003 0.003
Loa Loa (eye worm) orotate phosphoribosyltransferase 0.0448 0.2315 1
Mycobacterium ulcerans hypoxanthine-guanine phosphoribosyltransferase Hpt 0.1913 1 1
Plasmodium vivax hypoxanthine-guanine phosphoribosyltransferase, putative 0.1913 1 1
Loa Loa (eye worm) adenine phosphoribosyltransferase 0.0448 0.2315 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0256 0.0256
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.003 0.003
Brugia malayi nuclear receptor NHR-88 0.0012 0.003 0.003
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.003 0.013
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0256 0.0256
Mycobacterium tuberculosis Amidophosphoribosyltransferase PurF (glutamine phosphoribosylpyrophosphate amidotransferase) (ATASE) (gpatase) 0.0448 0.2315 0.2712
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.003 0.003
Mycobacterium tuberculosis Adenine phosphoribosyltransferase Apt (APRT) (AMP diphosphorylase) (AMP pyrophosphorylase) (transphosphoribosidase) 0.0448 0.2315 0.2712
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.003 0.013
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.1913 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.003 0.003
Brugia malayi Adenine phosphoribosyltransferase 0.0448 0.2315 0.2315
Loa Loa (eye worm) hypothetical protein 0.0012 0.003 0.013
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.033 0.033
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.003 0.003
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.033 0.033
Loa Loa (eye worm) hypothetical protein 0.0012 0.003 0.013
Loa Loa (eye worm) hypothetical protein 0.0012 0.003 0.013
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.003 0.003
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.003 0.013
Schistosoma mansoni orotidine 5'-phosphate decarboxylase 0.0448 0.2315 0.2315
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.003 0.003
Onchocerca volvulus Adenine phosphoribosyltransferase homolog 0.0448 0.2315 0.2292
Loa Loa (eye worm) hypothetical protein 0.0012 0.003 0.013
Mycobacterium ulcerans amidophosphoribosyltransferase 0.0448 0.2315 0.2053
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.1913 1 1
Leishmania major hypoxanthine-guanine phosphoribosyltransferase 0.1913 1 1
Trichomonas vaginalis hypoxanthine-guanine phosphoribosyltransferase, putative 0.1913 1 1
Echinococcus granulosus uridine 5' monophosphate synthase 0.0448 0.2315 0.2315
Brugia malayi steroid hormone receptor 0.0012 0.003 0.003
Leishmania major orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative,OMPDCase-OPRTase, putative 0.0448 0.2315 0.2053
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.003 0.003
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.003 0.003
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.1913 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.003 0.013
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0256 0.0256
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0256 0.0256
Mycobacterium ulcerans bifunctional pyrimidine regulatory protein PyrR/uracil phosphoribosyltransferase 0.0448 0.2315 0.2053
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase, putative 0.1913 1 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.1913 1 1
Brugia malayi orotate phosphoribosyltransferase family protein 0.0448 0.2315 0.2315
Wolbachia endosymbiont of Brugia malayi orotate phosphoribosyltransferase 0.0448 0.2315 0.5
Onchocerca volvulus 0.1913 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.003 0.003
Brugia malayi ecdysteroid receptor 0.0012 0.003 0.003
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0448 0.2315 0.2315
Mycobacterium leprae Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho 0.1465 0.7651 1
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.1913 1 1
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0448 0.2315 0.2315
Brugia malayi nuclear hormone receptor 0.0012 0.003 0.003
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.003 0.003
Mycobacterium tuberculosis Probable pyrimidine operon regulatory protein PyrR 0.0448 0.2315 0.2712
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.003 0.003
Schistosoma mansoni thyroid hormone receptor 0.0012 0.003 0.003
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.003 0.003
Mycobacterium ulcerans adenine phosphoribosyltransferase 0.0448 0.2315 0.2053
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.003 0.013
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0448 0.2315 0.2315
Schistosoma mansoni coup transcription factor 0.0012 0.003 0.003
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.003 0.003
Leishmania major xanthine phosphoribosyltransferase 0.1913 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.003 0.013
Giardia lamblia Guanine phosphoribosyltransferase 0.1913 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.003 0.003
Echinococcus granulosus adenine phosphoribosyltransferase 0.0448 0.2315 0.2315
Plasmodium falciparum hypoxanthine-guanine phosphoribosyltransferase 0.1913 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.003 0.003
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.003 0.003
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.003 0.003
Treponema pallidum adenine phosphoribosyltransferase 0.0448 0.2315 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.003 0.003
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.003 0.003
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.003 0.003
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0448 0.2315 0.2315
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.003 0.003
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0256 0.0256
Echinococcus multilocularis adenine phosphoribosyltransferase 0.0448 0.2315 0.2315
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.003 0.013
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.003 0.003
Schistosoma mansoni thyroid hormone receptor 0.0012 0.003 0.003
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.003 0.003
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0256 0.0256
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.033 0.033
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0256 0.1105
Schistosoma mansoni nuclear hormone receptor 0.0012 0.003 0.003
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.003 0.003

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 22.3872 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 63.0957 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 100 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

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.

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