Detailed information for compound 1545291

Basic information

Technical information
  • TDR Targets ID: 1545291
  • Name: 1-morpholin-4-yl-2-[[5-(3,4,5-trimethoxypheny l)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
  • MW: 395.43 | Formula: C17H21N3O6S
  • H donors: 0 H acceptors: 3 LogP: 1.33 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)c1nnc(o1)SCC(=O)N1CCOCC1
  • InChi: 1S/C17H21N3O6S/c1-22-12-8-11(9-13(23-2)15(12)24-3)16-18-19-17(26-16)27-10-14(21)20-4-6-25-7-5-20/h8-9H,4-7,10H2,1-3H3
  • InChiKey: ALSFPGBSDHEMLE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-morpholino-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
  • 1-morpholino-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]ethanone
  • ZINC02720406
  • EU-0091874

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0049 0.003
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0049 0.5
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0046 0.0365 0.0566
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0049 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0448 0.043
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0049 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0049 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0078 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0049 0.5
Echinococcus granulosus geminin 0.0205 0.2441 0.2427
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0046 0.0365 0.0566
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0448 0.0668
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0078 0.0121
Echinococcus multilocularis geminin 0.0205 0.2441 0.2427
Plasmodium falciparum ornithine aminotransferase 0.0046 0.0365 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0078 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0019 0.0336
Loa Loa (eye worm) hypothetical protein 0.0024 0.0078 0.14
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM 0.0046 0.0365 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0078 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0078 0.0121
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0046 0.0365 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0078 0.0092
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.0049 0.0076
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0078 0.0121
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0078 0.0121
Echinococcus multilocularis microtubule associated protein 2 0.0784 1 1
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0046 0.0365 0.0566
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0019 0.0336
Echinococcus multilocularis Aminotransferase class III 0.0046 0.0365 0.0347
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0448 0.043
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0448 0.043
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0448 0.043
Schistosoma mansoni microtubule-associated protein tau 0.0784 1 1
Echinococcus granulosus Aminotransferase class III 0.0046 0.0365 0.0347
Mycobacterium ulcerans acetylornithine aminotransferase 0.0046 0.0365 0.0566
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0078 0.0121
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0307 0.0449
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0046 0.0365 0.0566
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0078 0.0092
Loa Loa (eye worm) hypothetical protein 0.006 0.0556 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0078 0.0121
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0049 0.0076
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0556 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0046 0.0365 1
Schistosoma mansoni hypothetical protein 0.0041 0.0307 0.0289
Mycobacterium ulcerans hypothetical protein 0.0046 0.0365 0.0566
Onchocerca volvulus 0.0024 0.0078 0.5
Mycobacterium ulcerans hypothetical protein 0.0024 0.0078 0.0121
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0046 0.0365 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0078 0.14
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0511 0.6443 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0448 0.806
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0046 0.0365 0.0566
Loa Loa (eye worm) hypothetical protein 0.0041 0.0307 0.5527
Loa Loa (eye worm) hypothetical protein 0.0024 0.0078 0.14
Mycobacterium leprae PROBABLE GLUTAMATE-1-SEMIALDEHYDE 2,1-AMINOMUTASE HEML (GSA) (GLUTAMATE-1-SEMIALDEHYDE AMINOTRANSFERASE) (GSA-AT) 0.0046 0.0365 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0078 1
Echinococcus multilocularis ornithine aminotransferase 0.0046 0.0365 0.0347
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0556 0.0836
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0078 0.0121
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0046 0.0365 1
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0046 0.0365 0.0566
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0046 0.0365 0.0566
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0448 0.043
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0049 0.0047
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0046 0.0365 0.0566
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0511 0.6443 1
Echinococcus multilocularis ornithine aminotransferase 0.0046 0.0365 0.0347
Schistosoma mansoni ap endonuclease 0.0021 0.0049 0.003
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0046 0.0365 1
Schistosoma mansoni hypothetical protein 0.0205 0.2441 0.2427
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0046 0.0365 0.0347
Mycobacterium ulcerans L-lysine aminotransferase 0.0511 0.6443 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0078 0.0121
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0078 0.0092
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0448 0.043
Schistosoma mansoni ap endonuclease 0.0021 0.0049 0.003
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0448 0.043
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0049 0.1338
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0046 0.0365 0.0566
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0078 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0049 0.003
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0078 0.0121
Mycobacterium leprae Probable Acetylornithine aminotransferase ArgD 0.0046 0.0365 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0078 1
Echinococcus granulosus ornithine aminotransferase 0.0046 0.0365 0.0347
Mycobacterium tuberculosis Probable aminotransferase 0.0046 0.0365 0.0566
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0556 0.0836
Schistosoma mansoni hypothetical protein 0.0205 0.2441 0.2427
Plasmodium vivax ornithine aminotransferase, putative 0.0046 0.0365 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0049 0.0878
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0049 0.1338

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.0596 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) 7.9433 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) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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) 33.5875 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 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) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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
Plasmodium falciparum ChEMBL23
Homo sapiens 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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