Detailed information for compound 1444596

Basic information

Technical information
  • TDR Targets ID: 1444596
  • Name: [2-[(5-tert-butyl-2-methoxyphenyl)amino]-2-ox oethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)meth ylsulfanyl]acetate
  • MW: 420.522 | Formula: C21H28N2O5S
  • H donors: 1 H acceptors: 3 LogP: 4.08 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1NC(=O)COC(=O)CSCc1c(C)noc1C)C(C)(C)C
  • InChi: 1S/C21H28N2O5S/c1-13-16(14(2)28-23-13)11-29-12-20(25)27-10-19(24)22-17-9-15(21(3,4)5)7-8-18(17)26-6/h7-9H,10-12H2,1-6H3,(H,22,24)
  • InChiKey: WUNMDMIPABMEOK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(5-tert-butyl-2-methoxy-phenyl)amino]-2-oxo-ethyl] 2-[(3,5-dimethylisoxazol-4-yl)methylsulfanyl]acetate
  • 2-[(3,5-dimethyl-4-isoxazolyl)methylthio]acetic acid [2-[(5-tert-butyl-2-methoxyphenyl)amino]-2-oxoethyl] ester
  • 2-[(3,5-dimethylisoxazol-4-yl)methylthio]acetic acid [2-[(5-tert-butyl-2-methoxy-phenyl)amino]-2-keto-ethyl] ester
  • [2-[(5-tert-butyl-2-methoxy-phenyl)amino]-2-oxo-ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanoate
  • ZINC06650006
  • T5371371

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0064 0.0457 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0055 0.0267 0.5841
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0055 0.0267 0.5841
Onchocerca volvulus 0.0043 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0055 0.0267 0.5841
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0055 0.0267 0.0995
Plasmodium falciparum dihydroorotate dehydrogenase 0.0164 0.2681 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0055 0.0267 0.5841
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0493 1 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0055 0.0267 0.5841
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.0267 0.5841
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0055 0.0267 0.0995
Onchocerca volvulus 0.0043 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0055 0.0267 0.5841
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0164 0.2681 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0055 0.0267 0.5841
Loa Loa (eye worm) hypothetical protein 0.0055 0.0267 0.0276
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0055 0.0267 0.5841
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0055 0.0267 0.5841
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0064 0.0457 1
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0164 0.2681 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0372 0.0372
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0372 0.0386
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0055 0.0267 0.5841
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0055 0.0267 0.0995
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0055 0.0267 0.5841
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0055 0.0267 0.0995
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0164 0.2681 0.2681
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0164 0.2681 1
Loa Loa (eye worm) hypothetical protein 0.0477 0.9656 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0064 0.0457 0.0457
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0064 0.0457 0.0457
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0055 0.0267 0.5841
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0055 0.0267 0.5841
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0055 0.0267 0.5841
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0164 0.2681 1
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0055 0.0267 0.0267
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0055 0.0267 0.5841
Leishmania major dihydroorotate dehydrogenase 0.0164 0.2681 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0064 0.0457 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0064 0.0457 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0055 0.0267 0.5841
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0164 0.2681 0.5138
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0064 0.0457 1
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0055 0.0267 0.0995
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0055 0.0267 0.0267
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0164 0.2681 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0055 0.0267 0.5841
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0164 0.2681 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0055 0.0267 0.5841
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0055 0.0267 0.5841
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0064 0.0457 0.1703
Onchocerca volvulus 0.0043 0 0.5
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0164 0.2681 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0064 0.0457 0.0457
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0055 0.0267 0.5841
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0164 0.2681 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0055 0.0267 0.5841
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0064 0.0457 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.0164 0.2681 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0055 0.0267 0.5841
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0055 0.0267 0.0267
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0055 0.0267 0.5841
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0055 0.0267 0.0995
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0055 0.0267 0.5841
Brugia malayi Zinc finger, C2H2 type family protein 0.0064 0.0457 0.0457
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.5218 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0055 0.0267 0.5841
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0055 0.0267 0.0995
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0164 0.2681 0.2681
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0493 1 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0055 0.0267 0.5841
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0064 0.0457 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0055 0.0267 0.5841
Loa Loa (eye worm) hypothetical protein 0.006 0.0372 0.0386
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0055 0.0267 0.5841
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0055 0.0267 0.5841
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0055 0.0267 0.5841
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0164 0.2681 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0372 0.0372
Loa Loa (eye worm) hypothetical protein 0.0437 0.8765 0.9077
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0055 0.0267 0.5841
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0064 0.0457 0.0457

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) = 14.1254 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) 112.2018 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

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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