Detailed information for compound 1427581

Basic information

Technical information
  • TDR Targets ID: 1427581
  • Name: 2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiaz ol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acet amide
  • MW: 417.909 | Formula: C20H20ClN3O3S
  • H donors: 1 H acceptors: 3 LogP: 4.75 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1C(C)C)CSc1nnc(o1)COc1ccccc1Cl
  • InChi: 1S/C20H20ClN3O3S/c1-13(2)14-7-3-5-9-16(14)22-18(25)12-28-20-24-23-19(27-20)11-26-17-10-6-4-8-15(17)21/h3-10,13H,11-12H2,1-2H3,(H,22,25)
  • InChiKey: SOQWZBUTKQBURH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-isopropylphenyl)acetamide
  • 2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]thio]-N-(2-isopropylphenyl)acetamide
  • 2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)ethanamide
  • STOCK4S-52861
  • NCGC00100148-01
  • ZINC02420232

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0029 0.0709 0.5
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0021 0.0099 0.139
Leishmania major 4-coumarate:coa ligase-like protein 0.0029 0.0709 0.5
Mycobacterium ulcerans hypothetical protein 0.0029 0.0709 1
Echinococcus multilocularis expressed conserved protein 0.0091 0.5988 0.5396
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.1809 0.5
Brugia malayi hypothetical protein 0.0035 0.1287 0.1001
Brugia malayi Niemann-Pick C1 protein precursor 0.0097 0.6485 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4747 0.6498
Echinococcus granulosus Protein patched homolog 1 0.0042 0.1809 0.0599
Loa Loa (eye worm) hypothetical protein 0.0051 0.26 0.3917
Mycobacterium ulcerans acyl-CoA synthetase 0.0029 0.0709 1
Schistosoma mansoni hypothetical protein 0.004 0.1682 0.0742
Loa Loa (eye worm) hypothetical protein 0.0029 0.0709 0.0956
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0021 0.0099 0.5
Schistosoma mansoni hypothetical protein 0.004 0.1682 0.0742
Mycobacterium ulcerans acyl-CoA synthetase 0.0029 0.0709 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.4747 0.3971
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0029 0.0709 1
Schistosoma mansoni patched 1 0.0042 0.1809 0.098
Echinococcus multilocularis Niemann Pick C1 protein 0.0139 1 1
Echinococcus multilocularis protein patched 0.0042 0.1809 0.0599
Entamoeba histolytica hypothetical protein 0.0035 0.1287 0.1001
Schistosoma mansoni hypothetical protein 0.0041 0.1766 0.0899
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0029 0.0709 0.5
Brugia malayi TAR-binding protein 0.0076 0.4747 0.6991
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1766 0.1829
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.1809 0.2678
Echinococcus granulosus sterol regulatory element binding protein 0.0042 0.1809 0.0599
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.4747 0.6991
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4747 0.6498
Loa Loa (eye worm) hypothetical protein 0.0029 0.0709 0.0956
Entamoeba histolytica hypothetical protein 0.0035 0.1287 0.1001
Entamoeba histolytica hypothetical protein 0.0035 0.1287 0.1001
Echinococcus multilocularis Niemann Pick C1 protein 0.0097 0.6485 0.5966
Onchocerca volvulus 0.0029 0.0709 0.5
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0029 0.0709 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0709 0.0956
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0099 0.6612 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.4747 0.3971
Loa Loa (eye worm) hypothetical protein 0.0097 0.6485 1
Brugia malayi RNA binding protein 0.0076 0.4747 0.6991
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4747 0.6498
Echinococcus multilocularis protein dispatched 1 0.0048 0.2306 0.1169
Loa Loa (eye worm) hypothetical protein 0.006 0.3372 0.5126
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0029 0.0709 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.3372 0.4611
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0029 0.0709 1
Echinococcus granulosus expressed conserved protein 0.0091 0.5988 0.5396
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0097 0.6485 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0021 0.0099 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0029 0.0709 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.1766 0.261
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0029 0.0709 1
Plasmodium falciparum acyl-CoA synthetase 0.0021 0.0099 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4747 0.6498
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4747 0.6498
Loa Loa (eye worm) RNA binding protein 0.0076 0.4747 0.7279
Schistosoma mansoni hypothetical protein 0.004 0.1682 0.0742
Loa Loa (eye worm) hypothetical protein 0.0042 0.1809 0.2678
Entamoeba histolytica hypothetical protein 0.0035 0.1287 0.1001
Mycobacterium ulcerans acyl-CoA synthetase 0.0029 0.0709 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0029 0.0709 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0029 0.0709 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.3372 0.5126
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.3372 0.4611
Echinococcus multilocularis sterol regulatory element binding protein 0.0042 0.1809 0.0599
Schistosoma mansoni hypothetical protein 0.004 0.1682 0.0742
Loa Loa (eye worm) TAR-binding protein 0.0076 0.4747 0.7279
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.4747 0.7279
Brugia malayi CHE-14 protein 0.0042 0.1809 0.1904
Echinococcus granulosus Niemann Pick C1 protein 0.0097 0.6485 0.5966

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 0.3162 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] 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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