Detailed information for compound 1433082

Basic information

Technical information
  • TDR Targets ID: 1433082
  • Name: [2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-3 -methylbenzoate
  • MW: 279.332 | Formula: C15H21NO4
  • H donors: 2 H acceptors: 3 LogP: 3.53 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(NC(=O)COC(=O)c1cccc(c1O)C)CC
  • InChi: 1S/C15H21NO4/c1-4-11(5-2)16-13(17)9-20-15(19)12-8-6-7-10(3)14(12)18/h6-8,11,18H,4-5,9H2,1-3H3,(H,16,17)
  • InChiKey: CUIAUBSJWWRQJG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(1-ethylpropylamino)-2-oxo-ethyl] 2-hydroxy-3-methyl-benzoate
  • 2-hydroxy-3-methylbenzoic acid [2-(1-ethylpropylamino)-2-oxoethyl] ester
  • 2-hydroxy-3-methyl-benzoic acid [2-(1-ethylpropylamino)-2-keto-ethyl] ester
  • [2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-3-methyl-benzoate
  • SMR000150677
  • T0515-1258
  • ZINC03291822
  • MLS000571085

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens galactosidase, 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
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
Candida albicans hypothetical protein 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 closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase 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
Schistosoma mansoni 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
Neospora caninum hypothetical 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
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 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
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase 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
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:K01204 alpha-N-acetylgalactosaminidase [EC3.2.1.49], putative 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
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 japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative 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
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
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
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 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
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Melibiase family protein 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
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Alpha-N-acetylgalactosaminidase precursor, putative Get druggable targets OG5_127620 All targets in OG5_127620
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
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
Trichomonas vaginalis alpha-glucosidase, putative 0.0016 0.0445 0.1126
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2508 0.2478
Brugia malayi Glycosyl hydrolases family 31 protein 0.0044 0.1895 0.1776
Schistosoma mansoni alpha-glucosidase 0.0169 0.855 1
Onchocerca volvulus 0.0114 0.5608 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2508 0.2478
Brugia malayi Melibiase family protein 0.0082 0.3951 0.3862
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.1895 0.4797
Echinococcus multilocularis cpg binding protein 0.0037 0.1525 0.1491
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.3951 0.4596
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1895 0.4797
Trichomonas vaginalis alpha-glucosidase, putative 0.0016 0.0445 0.1126
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.3479 0.4041
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0044 0.1895 0.177
Schistosoma mansoni alpha glucosidase 0.0044 0.1895 0.218
Brugia malayi Glycosyl hydrolases family 31 protein 0.0016 0.0445 0.0304
Leishmania major alpha glucosidase II subunit, putative 0.0044 0.1895 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0016 0.0445 0.1126
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.1895 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1895 0.4797
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.1895 0.4797
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0152 0.0112
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2508 0.2901
Schistosoma mansoni cpg binding protein 0.0037 0.1525 0.1745
Trichomonas vaginalis maltase-glucoamylase, putative 0.0044 0.1895 0.4797
Trypanosoma brucei glucosidase, putative 0.0044 0.1895 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0016 0.0445 0.1126
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1895 0.4797
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1895 0.4797
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0124 0.6132 0.6117
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2508 0.2901
Schistosoma mansoni cpg binding protein 0.0037 0.1525 0.1745
Brugia malayi CXXC zinc finger family protein 0.0035 0.142 0.1294
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0152 0.0112
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.6132 0.7159
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1895 0.4797
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.1895 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 1 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0044 0.1895 0.1863
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.2508 0.2398
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0016 0.0445 0.1126
Trichomonas vaginalis sucrase-isomaltase, putative 0.0044 0.1895 0.4797
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.2508 0.2393
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0124 0.6132 0.6117
Schistosoma mansoni cpg binding protein 0.0035 0.142 0.1622
Echinococcus granulosus neutral alpha glucosidase AB 0.0044 0.1895 0.1863
Trichomonas vaginalis alpha-glucosidase, putative 0.0016 0.0445 0.1126
Schistosoma mansoni alpha-glucosidase 0.0169 0.855 1
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0082 0.3951 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.6132 0.7159
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 1 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.3063 0.4539
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0018 0.0511 0.0553
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.3951 0.4596
Trichomonas vaginalis maltase-glucoamylase, putative 0.0016 0.0445 0.1126
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2508 0.2478
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0124 0.6132 0.6117
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2508 0.2901
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.1895 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0445 0.0297
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.142 0.1288
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0044 0.1895 0.2463
Toxoplasma gondii melibiase subfamily protein 0.0124 0.6132 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2508 0.2478
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.6132 0.7159
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.6132 0.7159
Onchocerca volvulus 0.0035 0.142 0.1889
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.3951 0.3857
Trichomonas vaginalis alpha-glucosidase, putative 0.0016 0.0445 0.1126
Echinococcus granulosus cpg binding protein 0.0037 0.1525 0.1491
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.1895 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7943 uM PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 7.9433 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) 10.4179 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 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) 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] 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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