Detailed information for compound 1349452

Basic information

Technical information
  • TDR Targets ID: 1349452
  • Name: methyl 3-[(5-methyl-3-phenyl1,2-oxazole-4-car bonyl)amino]thiophene-2-carboxylate
  • MW: 342.369 | Formula: C17H14N2O4S
  • H donors: 1 H acceptors: 3 LogP: 3.68 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1sccc1NC(=O)c1c(C)onc1c1ccccc1
  • InChi: 1S/C17H14N2O4S/c1-10-13(14(19-23-10)11-6-4-3-5-7-11)16(20)18-12-8-9-24-15(12)17(21)22-2/h3-9H,1-2H3,(H,18,20)
  • InChiKey: BOMDGLDLBFSFKB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • methyl 3-[(5-methyl-3-phenyl-isoxazole-4-carbonyl)amino]thiophene-2-carboxylate
  • 3-[[(5-methyl-3-phenyl-4-isoxazolyl)-oxomethyl]amino]-2-thiophenecarboxylic acid methyl ester
  • 3-[(5-methyl-3-phenyl-isoxazole-4-carbonyl)amino]thiophene-2-carboxylic acid methyl ester
  • methyl 3-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylamino]thiophene-2-carboxylate
  • MLS000672930
  • SMR000272161
  • methyl 3-{[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino}-2-thiophenecarboxylate
  • AK-968/13146177
  • Oprea1_220078
  • IVK/9015815

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
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
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
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
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
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 aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi hypothetical protein 0.0018 0 0.5
Mycobacterium ulcerans molybdopterin-guanine dinucleotide biosynthesis protein A 0.0681 0.1795 0.1795
Trypanosoma cruzi serine acetyltransferase, putative 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.005 0.0791
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0102 0.6757
Mycobacterium tuberculosis Conserved hypothetical protein 0.0681 0.1795 0.1795
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.0632 1
Trypanosoma brucei nucleotidyl transferase, putative 0.0018 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0102 0.1612
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.3716 1 1
Mycobacterium ulcerans hypothetical protein 0.0681 0.1795 0.1795
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0151 0.0151
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0102 0.6757
Brugia malayi Pre-SET motif family protein 0.0251 0.0632 1
Brugia malayi Pre-SET motif family protein 0.0036 0.005 0.0791
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0151 0.084
Trypanosoma cruzi hypothetical protein, conserved 0.0018 0 0.5
Plasmodium vivax SET domain protein, putative 0.0036 0.005 1
Trypanosoma cruzi hypothetical protein, conserved 0.0018 0 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.005 0.3316
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0151 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0151 0.0151
Chlamydia trachomatis acyl-ACP--UDP-N-acetylglucosamine O-acyltransferase 0.0018 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0102 0.6757
Giardia lamblia Translation initiation factor 0.0018 0 0.5
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase 0.3716 1 1
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.3716 1 1
Trypanosoma cruzi Translation initiation factor eIF-2B subunit epsilon, putative 0.0018 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0018 0 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.005 0.3316
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0151 1
Onchocerca volvulus 0.0286 0.0726 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0102 0.1612
Trypanosoma brucei hypothetical protein, conserved 0.0018 0 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0151 0.0151
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0018 0 0.5
Trypanosoma cruzi serine acetyltransferase, putative 0.0018 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0151 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0151 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0102 0.6757
Treponema pallidum licC protein (licC) 0.0681 0.1795 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.005 0.3316
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.005 0.3316
Trypanosoma cruzi GDP-mannose pyrophosphorylase 0.0018 0 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0151 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.005 0.3316
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0151 0.0151
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.005 0.0279
Entamoeba histolytica ankyrin, putative 0.0018 0.0000000040824 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0046 0.3078
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.005 0.3316
Chlamydia trachomatis UDP-3-O-acylglucosamine N-acyltransferase 0.0018 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0018 0 0.5
Plasmodium falciparum liver specific protein 2, putative 0.0018 0 0.5
Trypanosoma cruzi GDP-mannose pyrophosphorylase 0.0018 0 0.5
Trichomonas vaginalis set domain proteins, putative 0.0286 0.0726 1
Trypanosoma brucei hypothetical protein, conserved 0.0018 0 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.005 0.3316
Plasmodium falciparum dynactin subunit 5, putative 0.0018 0 0.5
Plasmodium falciparum mannose-1-phosphate guanyltransferase, putative 0.0018 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0681 0.1795 0.1795
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0102 0.6757
Trypanosoma brucei GDP-mannose pyrophosphorylase 0.0018 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0681 0.1795 0.1795
Trypanosoma brucei hypothetical protein, conserved 0.0018 0 0.5
Toxoplasma gondii eukaryotic initiation factor-2B, gamma subunit, putative 0.0681 0.1795 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0102 0.6757
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0102 0.6757

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.2387 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) = 3.9811 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 11.2202 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) 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.

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