Detailed information for compound 1211811

Basic information

Technical information
  • TDR Targets ID: 1211811
  • Name: 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimet hoxyphenyl)sulfonylguanidine
  • MW: 423.483 | Formula: C19H25N3O6S
  • H donors: 2 H acceptors: 2 LogP: 2.05 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1OC)CCN=C(NS(=O)(=O)c1ccc(c(c1)OC)OC)N
  • InChi: 1S/C19H25N3O6S/c1-25-15-7-5-13(11-17(15)27-3)9-10-21-19(20)22-29(23,24)14-6-8-16(26-2)18(12-14)28-4/h5-8,11-12H,9-10H2,1-4H3,(H3,20,21,22)
  • InChiKey: RRXPTGZHFCCIAI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonyl-guanidine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
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 japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
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
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
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0024 0.0601 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1974 0.5191
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0017 0.0044
Toxoplasma gondii transporter, cation channel family protein 0.002 0.0458 0.1996
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.04 0.044
Loa Loa (eye worm) hypothetical protein 0.0041 0.1361 0.1542
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0097 0.3803 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0017 0.0044
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0017 0.0044
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0097 0.3803 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0024 0.0601 0.468
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0886 0.233
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0041 0.1367 0.3594
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.219 0.2492
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.04 0.044
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0017 0.0044
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0024 0.0601 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0886 0.233
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0017 0.0044
Loa Loa (eye worm) X11 protein 0.007 0.2596 0.2958
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0017 0.0044
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1361 0.1542
Echinococcus multilocularis voltage dependent calcium channel 0.0097 0.3803 1
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0059 0.2146 0.5
Echinococcus granulosus GPCR family 2 0.0019 0.04 0.1052
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0024 0.0601 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0017 0.0044
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0024 0.0601 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0017 0.0044
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0886 0.233
Leishmania major phosphopantetheinyl transferase-like protein 0.0024 0.0601 0.5
Echinococcus granulosus voltage dependent calcium channel 0.0097 0.3803 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0351 0.0383
Echinococcus granulosus amyloid beta A4 protein 0.007 0.2596 0.6826
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0017 0.0044
Schistosoma mansoni nuclear hormone receptor 0.001 0.0017 0.0044
Brugia malayi abnormal cell lineage protein 10 (Protein lin-10), putative 0.0062 0.2277 0.2592
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0017 0.0044
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0886 1
Echinococcus granulosus voltage dependent calcium channel 0.002 0.0458 0.1204
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.04 0.1052
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0097 0.3803 1
Echinococcus multilocularis GPCR, family 2 0.0019 0.04 0.1052
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0017 0.0044
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.04 0.1052
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1974 0.2245
Brugia malayi Latrophilin receptor protein 2 0.0019 0.04 0.044
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0097 0.3803 1
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0017 0.0044
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0097 0.3803 0.4343
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0017 0.0044
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0017 0.0044
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0017 0.0044
Schistosoma mansoni hypothetical protein 0.0019 0.04 0.1052
Onchocerca volvulus 0.003 0.0886 0.0871
Loa Loa (eye worm) voltage-dependent calcium channel 0.002 0.0458 0.0506
Schistosoma mansoni amyloid beta A4 protein related 0.007 0.2596 0.6826
Schistosoma mansoni thyroid hormone receptor 0.001 0.0017 0.0044
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0017 0.0044
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0059 0.2146 1
Schistosoma mansoni hypothetical protein 0.0041 0.1361 0.358
Loa Loa (eye worm) hypothetical protein 0.002 0.0458 0.0506
Schistosoma mansoni hypothetical protein 0.0019 0.04 0.1052
Loa Loa (eye worm) hypothetical protein 0.0084 0.3232 0.3688
Loa Loa (eye worm) calcium channel 0.0097 0.3803 0.4343
Echinococcus multilocularis amyloid beta A4 protein 0.007 0.2596 0.6826
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0097 0.3803 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.04 0.1052
Echinococcus multilocularis sodium channel protein 0.0041 0.1367 0.3594
Onchocerca volvulus 0.0084 0.3232 0.3221
Schistosoma mansoni coup transcription factor 0.001 0.0017 0.0044
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0017 0.0044
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0017 0.0044
Loa Loa (eye worm) hypothetical protein 0.0097 0.3803 0.4343
Brugia malayi Pre-SET motif family protein 0.0211 0.8734 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0886 0.233
Schistosoma mansoni voltage-gated cation channel 0.0097 0.3803 1
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0097 0.3803 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0017 0.0044
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0017 0.0044
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0097 0.3803 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0017 0.0044
Plasmodium vivax SET domain protein, putative 0.003 0.0886 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.219 0.2492
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1974 0.5191
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0097 0.3803 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.04 0.1052
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0211 0.8734 1
Schistosoma mansoni hypothetical protein 0.0019 0.04 0.1052
Loa Loa (eye worm) hypothetical protein 0.006 0.219 0.2492
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0084 0.3232 0.85
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1974 0.5191
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0886 0.233
Loa Loa (eye worm) hypothetical protein 0.0067 0.2477 0.2823
Loa Loa (eye worm) hypothetical protein 0.0019 0.04 0.044
Echinococcus granulosus FTZ F1 alpha 0.001 0.0017 0.0044
Brugia malayi hypothetical protein 0.0067 0.2477 0.2823
Schistosoma mansoni hypothetical protein 0.0019 0.04 0.1052
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0017 0.0044
Loa Loa (eye worm) hypothetical protein 0.0018 0.0351 0.0383
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0024 0.0601 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1974 0.5191
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0024 0.0601 0.5
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0024 0.0601 0.468
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0017 0.0044
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.219 0.2492
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0017 0.0044
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0017 0.0044
Schistosoma mansoni thyroid hormone receptor 0.001 0.0017 0.0044
Echinococcus multilocularis voltage dependent calcium channel 0.0097 0.3803 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0886 0.233
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0886 0.233
Brugia malayi Pre-SET motif family protein 0.003 0.0886 0.0997
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0017 0.0044
Entamoeba histolytica hypothetical protein 0.0024 0.0601 0.5
Mycobacterium leprae conserved hypothetical protein 0.0024 0.0601 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1974 0.2245
Echinococcus multilocularis L aminoadipate semialdehyde 0.0084 0.3232 0.85
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1974 0.5191
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0097 0.3803 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0838 0.2203
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1974 0.5191
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0024 0.0601 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1974 0.5191
Echinococcus granulosus L aminoadipate semialdehyde 0.0084 0.3232 0.85
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0084 0.3232 0.3688
Loa Loa (eye worm) hypothetical protein 0.003 0.0886 0.0997
Trichomonas vaginalis set domain proteins, putative 0.024 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7667 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.9811 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) = 44.6684 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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