Detailed information for compound 1281163

Basic information

Technical information
  • TDR Targets ID: 1281163
  • Name: 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5- [(phenylamino)methyl]-1,3,4-oxadiazol-2-yl]su lfanyl]ethanone
  • MW: 427.477 | Formula: C20H21N5O4S
  • H donors: 1 H acceptors: 4 LogP: 1.97 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)CSc1nnc(o1)CNc1ccccc1
  • InChi: 1S/C20H21N5O4S/c26-18(24-8-10-25(11-9-24)19(27)16-7-4-12-28-16)14-30-20-23-22-17(29-20)13-21-15-5-2-1-3-6-15/h1-7,12,21H,8-11,13-14H2
  • InChiKey: UJHGAQFDFNMHFD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[4-(2-furyl-oxomethyl)-1-piperazinyl]-2-[[5-[(phenylamino)methyl]-1,3,4-oxadiazol-2-yl]thio]ethanone
  • 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-[(phenylamino)methyl]-1,3,4-oxadiazol-2-yl]thio]ethanone
  • 1-(4-furan-2-ylcarbonylpiperazin-1-yl)-2-[[5-[(phenylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
  • ASN 04752288
  • 1-[4-(Furan-2-carbonyl)-piperazin-1-yl]-2-(5-phenylaminomethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-ethanone
  • MLS000030101
  • SMR000003657
  • ZINC01328714

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus 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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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 multilocularis guanine nucleotide binding protein G(s) subunit 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0068 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.2915 0.3143
Echinococcus granulosus semaphorin 1A 0.0022 0.2177 0.2348
Entamoeba histolytica protein kinase domain containing protein 0.0012 0.0454 1
Echinococcus granulosus lamin 0.0027 0.2915 0.3143
Loa Loa (eye worm) hypothetical protein 0.0013 0.0528 0.057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.1004 0.1083
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7835 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.7575 0.8169
Echinococcus multilocularis semaphorin 5B 0.0022 0.2177 0.2348
Entamoeba histolytica tyrosin kinase, putative 0.0012 0.0454 1
Echinococcus multilocularis hypothetical protein 0.0022 0.2177 0.2348
Loa Loa (eye worm) hypothetical protein 0.0022 0.2177 0.2348
Loa Loa (eye worm) hypothetical protein 0.0022 0.2177 0.2348
Brugia malayi hypothetical protein 0.0022 0.2177 0.2348
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0773 0.0834
Echinococcus multilocularis lamin dm0 0.0027 0.2915 0.3143
Schistosoma mansoni semaphorin 5-related 0.0022 0.2177 0.2779
Echinococcus granulosus intermediate filament protein 0.0027 0.2915 0.3143
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.7835 0.8449
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0016 0.1004 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.1004 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.1004 0.1083
Brugia malayi Sema domain containing protein 0.0022 0.2177 0.2348
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.7835 0.8449
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0068 1 1
Loa Loa (eye worm) plexin A 0.0064 0.9273 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.1004 0.1282
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.1004 0.1083
Loa Loa (eye worm) hypothetical protein 0.0027 0.2915 0.3143
Brugia malayi Plexin repeat family protein 0.0054 0.7575 0.8169
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0528 0.057
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.1004 0.5
Onchocerca volvulus 0.0027 0.2915 0.1366
Loa Loa (eye worm) intermediate filament protein 0.0027 0.2915 0.3143
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0.1004 0.5
Echinococcus granulosus plexin a4 0.0064 0.9273 1
Echinococcus multilocularis musashi 0.0027 0.2915 0.3143
Echinococcus granulosus semaphorin 5B 0.0022 0.2177 0.2348
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.1004 0.1083
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.1004 0.1083
Schistosoma mansoni hypothetical protein 0.0022 0.2177 0.2779
Loa Loa (eye worm) hypothetical protein 0.0022 0.2177 0.2348
Echinococcus multilocularis plexin a4 0.0064 0.9273 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.2177 0.2348
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.7835 0.8449
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.1004 0.1083
Brugia malayi isocitrate dehydrogenase 0.0016 0.1004 0.1083
Loa Loa (eye worm) sema domain-containing protein 0.0022 0.2177 0.2348
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.7835 0.8449
Brugia malayi hypothetical protein 0.0022 0.2177 0.2348
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0773 0.0834
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0528 0.057
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.2915 0.3143
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7835 1
Echinococcus multilocularis lamin 0.0027 0.2915 0.3143
Loa Loa (eye worm) hypothetical protein 0.0031 0.3701 0.3991
Onchocerca volvulus 0.0027 0.2915 0.1366
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7835 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.2177 0.2348
Trichomonas vaginalis AGC family protein kinase 0.0068 1 1
Brugia malayi Isocitrate dehydrogenase 0.0016 0.1004 0.1083
Schistosoma mansoni plexin 0.0031 0.3701 0.4723
Echinococcus granulosus lamin dm0 0.0027 0.2915 0.3143
Loa Loa (eye worm) hypothetical protein 0.0012 0.0444 0.0479
Schistosoma mansoni plexin 0.0054 0.7575 0.9669
Loa Loa (eye worm) sema domain-containing protein 0.0022 0.2177 0.2348
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0067 0.9948 0.9942
Schistosoma mansoni lamin 0.0027 0.2915 0.372
Onchocerca volvulus 0.0054 0.7575 1
Schistosoma mansoni hypothetical protein 0.0031 0.3701 0.4723
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.1004 0.1083
Trypanosoma brucei eukaryotic translation initiation factor 2-alpha kinase 2 0.0068 1 1
Plasmodium vivax serine/threonine protein kinase, putative 0.0068 1 1
Trichomonas vaginalis STE family protein kinase 0.0068 1 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.2177 0.2348
Schistosoma mansoni lamin 0.0027 0.2915 0.372
Brugia malayi intermediate filament protein 0.0027 0.2915 0.3143
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.7835 0.8449
Brugia malayi plexin A 0.0064 0.9273 1
Brugia malayi Sema domain containing protein 0.0022 0.2177 0.2348
Loa Loa (eye worm) hypothetical protein 0.0012 0.0444 0.0479
Schistosoma mansoni intermediate filament proteins 0.0027 0.2915 0.372
Loa Loa (eye worm) hypothetical protein 0.0026 0.283 0.3052
Schistosoma mansoni hypothetical protein 0.0022 0.2177 0.2779
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.7835 0.8449

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 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) = 22.3872 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) = 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

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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