Detailed information for compound 1497741

Basic information

Technical information
  • TDR Targets ID: 1497741
  • Name: 2-(6-methoxy-2,2-dimethylchroman-4-yl)sulfany l-N-(phenylmethyl)acetamide
  • MW: 371.493 | Formula: C21H25NO3S
  • H donors: 1 H acceptors: 1 LogP: 3.93 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)C(SCC(=O)NCc1ccccc1)CC(O2)(C)C
  • InChi: 1S/C21H25NO3S/c1-21(2)12-19(17-11-16(24-3)9-10-18(17)25-21)26-14-20(23)22-13-15-7-5-4-6-8-15/h4-11,19H,12-14H2,1-3H3,(H,22,23)
  • InChiKey: ZKWPYWALZUJALJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(6-methoxy-2,2-dimethyl-chroman-4-yl)sulfanyl-N-(phenylmethyl)acetamide
  • 2-[(6-methoxy-2,2-dimethyl-4-chromanyl)thio]-N-(phenylmethyl)acetamide
  • N-(benzyl)-2-[(6-methoxy-2,2-dimethyl-chroman-4-yl)thio]acetamide
  • 2-(6-methoxy-2,2-dimethyl-chroman-4-yl)sulfanyl-N-(phenylmethyl)ethanamide
  • N-benzyl-2-[(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)thio]acetamide
  • SMR000208738
  • MLS000586808

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 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 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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, 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
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 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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0019 0.024 0.1022
Leishmania major polypeptide deformylase-like protein, putative 0.018 0.371 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1021 0.1066
Loa Loa (eye worm) hypothetical protein 0.0041 0.0717 0.3056
Brugia malayi Latrophilin receptor protein 2 0.0019 0.024 0.1022
Treponema pallidum polypeptide deformylase (def) 0.0471 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.024 0.025
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.024 0.1022
Trypanosoma brucei Peptide deformylase 2 0.018 0.371 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1021 0.1066
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.024 0.025
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0225 0.0959
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0225 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.024 0.025
Echinococcus granulosus GPCR family 2 0.0019 0.024 0.025
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.024 0.1022
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.024 0.025
Plasmodium falciparum peptide deformylase 0.0471 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.2346 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.018 0.371 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1021 0.1066
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1128 0.4809
Schistosoma mansoni ap endonuclease 0.0018 0.0225 0.2204
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.2346 1
Echinococcus granulosus neuropeptide s receptor 0.0452 0.9578 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1021 0.4352
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1021 1
Plasmodium vivax peptide deformylase, putative 0.0471 1 1
Trypanosoma cruzi Peptide deformylase 2, putative 0.018 0.371 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0225 0.0235
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1021 0.4352
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.018 0.371 1
Schistosoma mansoni hypothetical protein 0.0019 0.024 0.2348
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1021 1
Mycobacterium ulcerans peptide deformylase 0.0471 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.0717 0.7022
Loa Loa (eye worm) hypothetical protein 0.006 0.1128 0.4809
Trypanosoma cruzi Peptide deformylase 2, putative 0.018 0.371 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1128 0.4809
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0225 0.0959
Echinococcus multilocularis neuropeptide receptor A26 0.0452 0.9578 1
Echinococcus multilocularis GPCR, family 2 0.0019 0.024 0.025
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0717 0.3056
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0225 0.5
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0471 1 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0225 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0225 0.0235
Echinococcus multilocularis neuropeptide s receptor 0.0452 0.9578 1
Schistosoma mansoni hypothetical protein 0.0019 0.024 0.2348
Toxoplasma gondii hypothetical protein 0.0471 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1128 0.4809
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0225 0.5
Schistosoma mansoni ap endonuclease 0.0018 0.0225 0.2204
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1021 1
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0471 1 1
Brugia malayi MH2 domain containing protein 0.0117 0.2346 1
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0471 1 1
Schistosoma mansoni hypothetical protein 0.0019 0.024 0.2348
Echinococcus granulosus neuropeptide receptor A26 0.0452 0.9578 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1021 0.1066
Trypanosoma brucei Polypeptide deformylase 1 0.018 0.371 1
Schistosoma mansoni hypothetical protein 0.0019 0.024 0.2348

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.4668 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 25.929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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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