Detailed information for compound 1459368

Basic information

Technical information
  • TDR Targets ID: 1459368
  • Name: 2-(2-methylphenoxy)ethyl 5-methyl-3-phenyl-1, 2-oxazole-4-carboxylate
  • MW: 337.369 | Formula: C20H19NO4
  • H donors: 0 H acceptors: 2 LogP: 4.32 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccccc1OCCOC(=O)c1c(C)onc1c1ccccc1
  • InChi: 1S/C20H19NO4/c1-14-8-6-7-11-17(14)23-12-13-24-20(22)18-15(2)25-21-19(18)16-9-4-3-5-10-16/h3-11H,12-13H2,1-2H3
  • InChiKey: IRBACGKLNDLBLX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(2-methylphenoxy)ethyl 5-methyl-3-phenyl-isoxazole-4-carboxylate
  • 5-methyl-3-phenyl-4-isoxazolecarboxylic acid 2-(2-methylphenoxy)ethyl ester
  • 5-methyl-3-phenyl-isoxazole-4-carboxylic acid 2-(2-methylphenoxy)ethyl ester
  • T5394300
  • ZINC06790115

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0124 0.0059
Schistosoma mansoni dihydrofolate reductase 0.0243 0.1097 0.1044
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0839 0.416 0.416
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.488 0.4846
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.1976 1 1
Schistosoma mansoni adenosylhomocysteinase 0.1223 0.613 0.6107
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.1976 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0065 0.0006
Echinococcus granulosus dihydrofolate reductase 0.0243 0.1097 0.1039
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.1976 1 1
Brugia malayi dihydrofolate reductase family protein 0.0243 0.1097 0.1097
Trichomonas vaginalis adenosylhomocysteinase, putative 0.1976 1 1
Mycobacterium tuberculosis Hypothetical protein 0.0284 0.1305 0.0234
Schistosoma mansoni hypothetical protein 0.0205 0.0899 0.0845
Schistosoma mansoni adenosylhomocysteinase 0.1223 0.613 0.6107
Brugia malayi hypothetical protein 0.0042 0.0065 0.0065
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0596 0.2911 0.2038
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0157 0.0157
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0839 0.416 0.416
Schistosoma mansoni adenosylhomocysteinase 0.1223 0.613 0.6107
Loa Loa (eye worm) MH2 domain-containing protein 0.014 0.0568 0.0568
Entamoeba histolytica adenosylhomocysteinase, putative 0.1976 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0284 0.1305 0.1305
Schistosoma mansoni hypothetical protein 0.0042 0.0065 0.0006
Toxoplasma gondii adenosylhomocysteinase, putative 0.1976 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0124 0.0065
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0059 0.0059
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0596 0.2911 0.2869
Loa Loa (eye worm) hypothetical protein 0.0182 0.0786 0.0786
Schistosoma mansoni adenosylhomocysteinase 0.1223 0.613 0.6107
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.1976 1 1
Echinococcus multilocularis adenosylhomocysteinase 0.1976 1 1
Brugia malayi hypothetical protein 0.0182 0.0786 0.0786
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0157 0.0157
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0124 0.0059
Brugia malayi MH2 domain containing protein 0.014 0.0568 0.0568
Echinococcus granulosus geminin 0.0205 0.0899 0.084
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.1976 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.0124 0.0124
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0124 0.0059
Brugia malayi hypothetical protein 0.0284 0.1305 0.1305
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.1976 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0839 0.416 0.416
Echinococcus granulosus thymidylate synthase 0.0596 0.2911 0.2865
Mycobacterium ulcerans thymidylate synthase 0.0596 0.2911 0.2038
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0124 0.0065
Schistosoma mansoni hypothetical protein 0.0205 0.0899 0.0845
Loa Loa (eye worm) hypothetical protein 0.006 0.0157 0.0157
Onchocerca volvulus 0.0596 0.2911 1
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.1976 1 1
Loa Loa (eye worm) thymidylate synthase 0.0596 0.2911 0.2911
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0839 0.416 0.416
Loa Loa (eye worm) hypothetical protein 0.0041 0.0059 0.0059
Plasmodium falciparum adenosylhomocysteinase 0.1976 1 1
Loa Loa (eye worm) adenosylhomocysteinase 0.1976 1 1
Echinococcus multilocularis thymidylate synthase 0.0596 0.2911 0.2865
Loa Loa (eye worm) dihydrofolate reductase 0.0243 0.1097 0.1097
Echinococcus multilocularis geminin 0.0205 0.0899 0.084
Brugia malayi Dihydrofolate reductase 0.0243 0.1097 0.1097
Chlamydia trachomatis dihydrofolate reductase 0.0243 0.1097 0.5
Leishmania major S-adenosylhomocysteine hydrolase 0.1976 1 1
Echinococcus granulosus adenosylhomocysteinase 0.1976 1 1
Brugia malayi thymidylate synthase 0.0596 0.2911 0.2911
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0839 0.416 0.416
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.0124 0.0124
Trichomonas vaginalis adenosylhomocysteinase, putative 0.062 0.3035 0.1989
Loa Loa (eye worm) transcription factor SMAD2 0.014 0.0568 0.0568
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0596 0.2911 0.2038
Trichomonas vaginalis adenosylhomocysteinase, putative 0.1976 1 1
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.1976 1 1
Schistosoma mansoni adenosylhomocysteinase 0.1976 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0839 0.416 0.416
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0157 0.0157
Echinococcus multilocularis dihydrofolate reductase 0.0243 0.1097 0.1039
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0124 0.0065
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0124 0.0059

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.5119 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.5929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3048 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 7.3078 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 9.2 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) 18.526 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 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
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 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) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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