Detailed information for compound 1385135

Basic information

Technical information
  • TDR Targets ID: 1385135
  • Name: methyl 5-amino-6-cyano-2-methyl-3-oxo-7-(3,4, 5-trimethoxyphenyl)-7H-[1,3]thiazolo[3,2-a]py ridine-8-carboxylate
  • MW: 431.462 | Formula: C20H21N3O6S
  • H donors: 1 H acceptors: 3 LogP: 1.97 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1=C2SC(C(=O)N2C(=C(C1c1cc(OC)c(c(c1)OC)OC)C#N)N)C
  • InChi: 1S/C20H21N3O6S/c1-9-18(24)23-17(22)11(8-21)14(15(19(23)30-9)20(25)29-5)10-6-12(26-2)16(28-4)13(7-10)27-3/h6-7,9,14H,22H2,1-5H3
  • InChiKey: NDULPHWPXLMVSJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 5-amino-6-cyano-2-methyl-3-oxo-7-(3,4,5-trimethoxyphenyl)-7H-thiazolo[3,2-a]pyridine-8-carboxylate
  • 5-amino-6-cyano-2-methyl-3-oxo-7-(3,4,5-trimethoxyphenyl)-7H-thiazolo[3,2-a]pyridine-8-carboxylic acid methyl ester
  • 5-amino-6-cyano-3-keto-2-methyl-7-(3,4,5-trimethoxyphenyl)-7H-thiazolo[3,2-a]pyridine-8-carboxylic acid methyl ester
  • STOCK4S-83317
  • MLS000040491
  • SMR000045943

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, 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
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
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
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
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 Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus guanine nucleotide binding protein Gs 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
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
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, putative 0.0107 0.239 0.239
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0 0.5
Trypanosoma brucei glucosidase, putative 0.0044 0 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0307 1 1
Entamoeba histolytica hypothetical protein 0.0307 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0439 0.0439
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0307 1 1
Echinococcus multilocularis dUTP pyrophosphatase 0.0307 1 1
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0307 1 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.5809 0.5809
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0439 0.0439
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0307 1 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.5809 0.5809
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.8956 0.8956
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0307 1 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.5809 0.5809
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0439 0.0439
Entamoeba histolytica hypothetical protein 0.0201 0.5953 0.5953
Entamoeba histolytica hypothetical protein 0.0107 0.239 0.239
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0307 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0 0.5
Wolbachia endosymbiont of Brugia malayi dUTPase 0.0307 1 1
Schistosoma mansoni alpha-glucosidase 0.0169 0.4769 0.4769
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0439 0.0439
Echinococcus granulosus dUTP pyrophosphatase 0.0307 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0439 0.0439
Schistosoma mansoni alpha-glucosidase 0.0169 0.4769 0.4769
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.5809 0.5809
Brugia malayi follicle stimulating hormone receptor 0.028 0.8956 0.8956
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.5809 0.5809
Onchocerca volvulus 0.0114 0.2661 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0439 0.0439
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0307 1 1
Entamoeba histolytica hypothetical protein 0.0307 1 1
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.0107 0.239 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0439 0.0439
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0107 0.239 0.5
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0307 1 0.5
Entamoeba histolytica deoxycytidine triphosphate deaminase, putative 0.0107 0.239 0.239
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.0307 1 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0307 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0307 1 1
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.0107 0.239 0.5
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0307 1 0.5
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.0107 0.239 0.5
Loa Loa (eye worm) dUTP diphosphatase 0.0307 1 1
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0307 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0439 0.0439
Leishmania major alpha glucosidase II subunit, putative 0.0044 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0439 0.0439
Entamoeba histolytica hypothetical protein 0.0201 0.5953 0.5953

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7943 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.8003 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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