Detailed information for compound 1420929

Basic information

Technical information
  • TDR Targets ID: 1420929
  • Name: N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(phen ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetami de
  • MW: 382.436 | Formula: C19H18N4O3S
  • H donors: 1 H acceptors: 3 LogP: 2.94 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc2c(c1)OCO2)CSc1nnc(n1C)Cc1ccccc1
  • InChi: 1S/C19H18N4O3S/c1-23-17(9-13-5-3-2-4-6-13)21-22-19(23)27-11-18(24)20-14-7-8-15-16(10-14)26-12-25-15/h2-8,10H,9,11-12H2,1H3,(H,20,24)
  • InChiKey: QPXJXDKXQXQOFU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]thio]acetamide
  • N-(1,3-benzodioxol-5-yl)-2-[[5-(benzyl)-4-methyl-1,2,4-triazol-3-yl]thio]acetamide
  • N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamide
  • MLS000049551
  • BAS 03938835
  • SMR000076069
  • ZINC00779189
  • N-1,3-benzodioxol-5-yl-2-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
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 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0334 0.0532
Echinococcus multilocularis peptidase Clp (S14 family) 0.047 0.4058 0.6465
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0053 0.0316 0.0504
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0717 0.6276 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.235 0.235
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0717 0.6276 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0053 0.0316 0.0504
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0717 0.6276 1
Brugia malayi follicle stimulating hormone receptor 0.028 0.235 0.235
Schistosoma mansoni tar DNA-binding protein 0.0585 0.509 0.7503
Toxoplasma gondii isocitrate dehydrogenase 0.0053 0.0316 0.0504
Brugia malayi RNA binding protein 0.0585 0.509 0.509
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0717 0.6276 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0053 0.0316 0.0504
Loa Loa (eye worm) hypothetical protein 0.0368 0.3142 0.3142
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0717 0.6276 0.5
Echinococcus granulosus GPCR family 2 0.0358 0.3053 0.4864
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0717 0.6276 0.5
Echinococcus multilocularis GPCR, family 2 0.0358 0.3053 0.4864
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0053 0.0316 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0358 0.3053 0.3053
Loa Loa (eye worm) hypothetical protein 0.0717 0.6276 0.6276
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0717 0.6276 0.5
Loa Loa (eye worm) TAR-binding protein 0.0585 0.509 0.509
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1131 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0585 0.509 0.509
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0334 0.0334
Brugia malayi Latrophilin receptor protein 2 0.0358 0.3053 0.3053
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0358 0.3053 0.4864
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0334 0.0532
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.047 0.4058 0.4744
Echinococcus granulosus tar DNA binding protein 0.0585 0.509 0.8111
Schistosoma mansoni peptidase Clp (S14 family) 0.0717 0.6276 0.9251
Loa Loa (eye worm) RNA binding protein 0.0585 0.509 0.509
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0368 0.3142 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0334 0.0532
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0717 0.6276 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0334 0.0492
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0053 0.0316 0.5
Schistosoma mansoni hypothetical protein 0.0358 0.3053 0.45
Schistosoma mansoni hypothetical protein 0.0358 0.3053 0.45
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0053 0.0316 0.0504
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0334 0.0532
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0053 0.0316 0.5
Schistosoma mansoni hypothetical protein 0.0773 0.6784 1
Schistosoma mansoni hypothetical protein 0.0358 0.3053 0.45
Toxoplasma gondii hypothetical protein 0.0247 0.2056 0.3275
Brugia malayi Calcitonin receptor-like protein seb-1 0.1131 1 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0717 0.6276 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.047 0.4058 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0053 0.0316 0.5
Brugia malayi Isocitrate dehydrogenase 0.0053 0.0316 0.0316
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0358 0.3053 0.4864
Schistosoma mansoni tar DNA-binding protein 0.0585 0.509 0.7503
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0334 0.0492
Brugia malayi latrophilin 2 splice variant baaae 0.0773 0.6784 0.6784
Echinococcus granulosus peptidase Clp S14 family 0.047 0.4058 0.6465
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0717 0.6276 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0358 0.3053 0.4864
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0358 0.3053 0.4864
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0358 0.3053 0.3053
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0053 0.0316 0.0466
Echinococcus multilocularis tar DNA binding protein 0.0585 0.509 0.8111
Loa Loa (eye worm) hypothetical protein 0.0358 0.3053 0.3053
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0053 0.0316 0.0504
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0717 0.6276 1
Loa Loa (eye worm) hypothetical protein 0.1131 1 1
Schistosoma mansoni tar DNA-binding protein 0.0585 0.509 0.7503
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0053 0.0316 0.0504
Schistosoma mansoni tar DNA-binding protein 0.0585 0.509 0.7503
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.047 0.4058 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0247 0.2056 0.2918
Loa Loa (eye worm) hypothetical protein 0.0773 0.6784 0.6784
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0334 0.0334
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0334 0.0492
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0247 0.2056 0.2918
Brugia malayi N-terminal motif family protein 0.0368 0.3142 0.3142
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0053 0.0316 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0717 0.6276 1
Schistosoma mansoni tar DNA-binding protein 0.0585 0.509 0.7503
Brugia malayi Probable ClpP-like protease 0.0717 0.6276 0.6276
Brugia malayi isocitrate dehydrogenase 0.0053 0.0316 0.0316
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0717 0.6276 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0585 0.509 0.509
Schistosoma mansoni hypothetical protein 0.0358 0.3053 0.45
Loa Loa (eye worm) isocitrate dehydrogenase 0.0053 0.0316 0.0316
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0053 0.0316 0.0504
Brugia malayi TAR-binding protein 0.0585 0.509 0.509

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 uM PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 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

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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