Detailed information for compound 1452524

Basic information

Technical information
  • TDR Targets ID: 1452524
  • Name: cyclohexyl 2-[[5-(3,4-dimethoxyphenyl)-1,3,4- oxadiazol-2-yl]sulfanyl]acetate
  • MW: 378.443 | Formula: C18H22N2O5S
  • H donors: 0 H acceptors: 3 LogP: 3.93 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)c1nnc(o1)SCC(=O)OC1CCCCC1
  • InChi: 1S/C18H22N2O5S/c1-22-14-9-8-12(10-15(14)23-2)17-19-20-18(25-17)26-11-16(21)24-13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3
  • InChiKey: OBECNIZPTUYLST-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]acetic acid cyclohexyl ester
  • cyclohexyl 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanoate
  • MLS000077384
  • SMR000002382
  • [5-(3,4-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetic acid cyclohexyl ester
  • ZINC00882392
  • ASN 03575103
  • [5-(3,4-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetic acid cyclohexyl

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
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 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0346 0.3031 0.6046
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0083 0.0582 0.0859
Loa Loa (eye worm) hypothetical protein 0.0747 0.6774 0.6774
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0083 0.0582 0.1161
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0083 0.0582 0.1161
Schistosoma mansoni glutaminase 0.0546 0.4893 0.7223
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0083 0.0582 1
Loa Loa (eye worm) RNA binding protein 0.0397 0.3507 0.3507
Loa Loa (eye worm) TAR-binding protein 0.0397 0.3507 0.3507
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0083 0.0582 1
Schistosoma mansoni tar DNA-binding protein 0.0397 0.3507 0.5177
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0346 0.3031 0.6046
Brugia malayi glutaminase DH11.1 0.0546 0.4893 0.4893
Brugia malayi N-terminal motif family protein 0.0205 0.1715 0.1715
Brugia malayi latrophilin 2 splice variant baaae 0.0747 0.6774 0.6774
Brugia malayi Latrophilin receptor protein 2 0.0346 0.3031 0.3031
Loa Loa (eye worm) hypothetical protein 0.0163 0.1328 0.1328
Schistosoma mansoni hypothetical protein 0.0346 0.3031 0.4474
Loa Loa (eye worm) isocitrate dehydrogenase 0.0083 0.0582 0.0582
Echinococcus granulosus tar DNA binding protein 0.0397 0.3507 0.6994
Schistosoma mansoni tar DNA-binding protein 0.0397 0.3507 0.5177
Loa Loa (eye worm) hypothetical protein 0.1093 1 1
Loa Loa (eye worm) glutaminase 2 0.0546 0.4893 0.4893
Echinococcus multilocularis neuropeptide receptor A26 0.0558 0.5014 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0083 0.0582 0.1161
Loa Loa (eye worm) hypothetical protein 0.0205 0.1715 0.1715
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0083 0.0582 0.1161
Onchocerca volvulus 0.0163 0.1328 0.1334
Loa Loa (eye worm) latrophilin receptor protein 2 0.0346 0.3031 0.3031
Echinococcus multilocularis GPCR, family 2 0.0346 0.3031 0.6046
Echinococcus multilocularis neuropeptide s receptor 0.0558 0.5014 1
Schistosoma mansoni tar DNA-binding protein 0.0397 0.3507 0.5177
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0083 0.0582 0.1161
Schistosoma mansoni hypothetical protein 0.0346 0.3031 0.4474
Loa Loa (eye worm) pip kinase 2 0.0163 0.1328 0.1328
Loa Loa (eye worm) hypothetical protein 0.0053 0.0301 0.0301
Trichomonas vaginalis glutaminase, putative 0.0546 0.4893 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0083 0.0582 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0024 0.0028 0.0055
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0083 0.0582 1
Brugia malayi hypothetical protein 0.0053 0.0301 0.0301
Brugia malayi Pip kinase protein 2 0.0163 0.1328 0.1328
Brugia malayi Calcitonin receptor-like protein seb-1 0.1093 1 1
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0163 0.1328 0.196
Loa Loa (eye worm) pax transcription factor protein 2 0.1088 0.9953 0.9953
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0083 0.0582 0.1161
Toxoplasma gondii isocitrate dehydrogenase 0.0083 0.0582 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0024 0.0028 0.0055
Schistosoma mansoni hypothetical protein 0.0346 0.3031 0.4474
Echinococcus granulosus phosphatidylinositol 5 phosphate 4 kinase type 2 0.0163 0.1328 0.2648
Schistosoma mansoni tar DNA-binding protein 0.0397 0.3507 0.5177
Brugia malayi TAR-binding protein 0.0397 0.3507 0.3507
Brugia malayi isocitrate dehydrogenase 0.0083 0.0582 0.0582
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0346 0.3031 0.6046
Brugia malayi Pax transcription factor protein 2 0.1088 0.9953 0.9953
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0346 0.3031 0.6046
Loa Loa (eye worm) glutaminase 0.0546 0.4893 0.4893
Echinococcus multilocularis phosphatidylinositol 5 phosphate 4 kinase type 2 0.0163 0.1328 0.2648
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0205 0.1715 0.1723
Echinococcus granulosus GPCR family 2 0.0346 0.3031 0.6046
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0346 0.3031 0.3031
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0397 0.3507 0.3507
Toxoplasma gondii isocitrate dehydrogenase 0.0083 0.0582 1
Echinococcus granulosus neuropeptide receptor A26 0.0558 0.5014 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1093 1 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0083 0.0582 1
Loa Loa (eye worm) hypothetical protein 0.0346 0.3031 0.3031
Onchocerca volvulus 0.1088 0.9953 1
Schistosoma mansoni tar DNA-binding protein 0.0397 0.3507 0.5177
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0083 0.0582 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0083 0.0582 1
Brugia malayi Isocitrate dehydrogenase 0.0083 0.0582 0.0582
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0083 0.0582 1
Schistosoma mansoni hypothetical protein 0.0346 0.3031 0.4474
Schistosoma mansoni hypothetical protein 0.0747 0.6774 1
Brugia malayi RNA binding protein 0.0397 0.3507 0.3507
Brugia malayi hypothetical protein 0.0034 0.0125 0.0125
Mycobacterium ulcerans glutaminase 0.0546 0.4893 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0397 0.3507 0.3507
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0163 0.1328 0.196
Echinococcus granulosus neuropeptide s receptor 0.0558 0.5014 1
Schistosoma mansoni hypothetical protein 0.0024 0.0028 0.0041
Echinococcus multilocularis tar DNA binding protein 0.0397 0.3507 0.6994

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.6511 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 (binding) = 3.5481 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) = 6.3096 um PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ] ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ] ChEMBL. No reference
Potency (functional) 11.6891 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) 22.3872 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inducers of the Endoplasmic Reticulum Stress Response (ERSR) in Human Glioma: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 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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