Detailed information for compound 1416588

Basic information

Technical information
  • TDR Targets ID: 1416588
  • Name: N-cyclohexyl-2-[[5-(2,3-dihydro-1,4-benzodiox in-7-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetam ide
  • MW: 375.442 | Formula: C18H21N3O4S
  • H donors: 1 H acceptors: 3 LogP: 3.13 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1CCCCC1)CSc1nnc(o1)c1ccc2c(c1)OCCO2
  • InChi: 1S/C18H21N3O4S/c22-16(19-13-4-2-1-3-5-13)11-26-18-21-20-17(25-18)12-6-7-14-15(10-12)24-9-8-23-14/h6-7,10,13H,1-5,8-9,11H2,(H,19,22)
  • InChiKey: ZGVHFCVPRBKNGX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-cyclohexyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-7-yl)-1,3,4-oxadiazol-2-yl]thio]acetamide
  • N-cyclohexyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-7-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamide
  • MLS000091209
  • N-cyclohexyl-2-{[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]thio}acetamide
  • SMR000025771
  • ZINC02720467

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens neuropeptide S receptor 1 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
Echinococcus multilocularis neuropeptide s receptor 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 receptor A26 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
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0163 0.182 0.2657
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.002 0.0049 0.5
Schistosoma mansoni tar DNA-binding protein 0.0343 0.405 0.5949
Schistosoma mansoni tar DNA-binding protein 0.0343 0.405 0.5949
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0261 0.303 0.4471
Brugia malayi RNA binding protein 0.0343 0.405 0.405
Schistosoma mansoni hypothetical protein 0.0261 0.303 0.4433
Brugia malayi Isocitrate dehydrogenase 0.0163 0.182 0.182
Brugia malayi RNA recognition motif domain containing protein 0.0343 0.405 0.405
Echinococcus granulosus neuropeptide s receptor 0.0558 0.6716 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0261 0.303 0.4471
Brugia malayi TAR-binding protein 0.0343 0.405 0.405
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0343 0.405 0.402
Loa Loa (eye worm) hypothetical protein 0.0824 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0163 0.182 1
Schistosoma mansoni hypothetical protein 0.0563 0.6774 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0163 0.182 1
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.002 0.0049 0.0049
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0163 0.182 1
Brugia malayi isocitrate dehydrogenase 0.0163 0.182 0.182
Echinococcus multilocularis tar DNA binding protein 0.0343 0.405 0.6001
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0163 0.182 0.2657
Loa Loa (eye worm) RNA binding protein 0.0343 0.405 0.402
Schistosoma mansoni tar DNA-binding protein 0.0343 0.405 0.5949
Brugia malayi N-terminal motif family protein 0.0196 0.2227 0.2227
Toxoplasma gondii isocitrate dehydrogenase 0.0163 0.182 1
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.002 0.0049 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0163 0.182 1
Brugia malayi Probable isocitrate dehydrogenase 0.002 0.0049 0.0049
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.002 0.0049 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0824 1 1
Echinococcus multilocularis neuropeptide receptor A26 0.0558 0.6716 1
Brugia malayi latrophilin 2 splice variant baaae 0.0563 0.6774 0.6774
Schistosoma mansoni hypothetical protein 0.0261 0.303 0.4433
Echinococcus granulosus tar DNA binding protein 0.0343 0.405 0.6001
Loa Loa (eye worm) hypothetical protein 0.0261 0.303 0.2996
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0163 0.182 0.2657
Loa Loa (eye worm) TAR-binding protein 0.0343 0.405 0.402
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0261 0.303 0.4471
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0261 0.303 0.303
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0163 0.182 0.2634
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0163 0.182 1
Brugia malayi hypothetical protein 0.0025 0.0108 0.0108
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0163 0.182 0.2657
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0261 0.303 0.4471
Echinococcus multilocularis neuropeptide s receptor 0.0558 0.6716 1
Schistosoma mansoni hypothetical protein 0.0261 0.303 0.4433
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0163 0.182 1
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.002 0.0049 0.5
Leishmania major hypothetical protein, conserved 0.0025 0.0108 0.0332
Brugia malayi Probable isocitrate dehydrogenase 0.002 0.0049 0.0049
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.002 0.0049 0.0049
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.002 0.0049 0.0049
Echinococcus multilocularis isocitrate dehydrogenase 0.0163 0.182 0.2657
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0163 0.182 0.2657
Echinococcus multilocularis GPCR, family 2 0.0261 0.303 0.4471
Entamoeba histolytica tartrate dehydrogenase, putative 0.002 0.0049 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0558 0.6716 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0163 0.182 0.178
Loa Loa (eye worm) hypothetical protein 0.0563 0.6774 0.6758
Brugia malayi Latrophilin receptor protein 2 0.0261 0.303 0.303
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0163 0.182 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0196 0.2227 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0261 0.303 0.2996
Brugia malayi Calcitonin receptor-like protein seb-1 0.0824 1 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0163 0.182 1
Schistosoma mansoni tar DNA-binding protein 0.0343 0.405 0.5949
Echinococcus granulosus GPCR family 2 0.0261 0.303 0.4471
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0163 0.182 1
Schistosoma mansoni hypothetical protein 0.0261 0.303 0.4433
Loa Loa (eye worm) hypothetical protein 0.0196 0.2227 0.2189
Schistosoma mansoni tar DNA-binding protein 0.0343 0.405 0.5949
Loa Loa (eye worm) hypothetical protein 0.0025 0.0108 0.0059

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.2944 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) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (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, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.