Detailed information for compound 1549535

Basic information

Technical information
  • TDR Targets ID: 1549535
  • Name: 2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3 -yl)-N-(phenylmethyl)acetamide
  • MW: 387.493 | Formula: C21H25NO4S
  • H donors: 0 H acceptors: 3 LogP: 3.22 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(OCC(=O)N(C2CCS(=O)(=O)C2)Cc2ccccc2)cc(c1)C
  • InChi: 1S/C21H25NO4S/c1-16-10-17(2)12-20(11-16)26-14-21(23)22(13-18-6-4-3-5-7-18)19-8-9-27(24,25)15-19/h3-7,10-12,19H,8-9,13-15H2,1-2H3
  • InChiKey: FLPYNGXIWLRCET-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(3,5-dimethylphenoxy)-N-(1,1-dioxo-3-thiolanyl)-N-(phenylmethyl)acetamide
  • N-(benzyl)-N-(1,1-diketothiolan-3-yl)-2-(3,5-dimethylphenoxy)acetamide
  • 2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(phenylmethyl)ethanamide
  • STOCK4S-16649

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0171 0.2256 0.219
Plasmodium falciparum perforin-like protein 2 0.0062 0.0541 0.4112
Brugia malayi Doublecortin family protein 0.0111 0.1316 0.4182
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0085 0.0019
Leishmania major hypothetical protein, conserved 0.0027 0 0.5
Plasmodium vivax perforin-like protein 1 0.0062 0.0541 0.4112
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0145 0.1844 0.1774
Schistosoma mansoni hypothetical protein 0.0558 0.8332 0.8318
Brugia malayi hypothetical protein 0.0111 0.1316 0.4182
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0 0.5
Plasmodium falciparum perforin-like protein 4 0.0062 0.0541 0.4112
Schistosoma mansoni lipoxygenase 0.0465 0.6862 0.6835
Echinococcus granulosus Polycystic kidney disease protein 0.0111 0.1316 0.1258
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0145 0.1844 0.5861
Plasmodium falciparum perforin-like protein 1 0.0062 0.0541 0.4112
Echinococcus granulosus RUN 0.0111 0.1316 0.1258
Trichomonas vaginalis set domain proteins, putative 0.0259 0.364 0.5
Plasmodium vivax perforin-like protein 4 0.0062 0.0541 0.4112
Schistosoma mansoni lipoxygenase 0.0665 1 1
Brugia malayi hypothetical protein 0.0111 0.1316 0.4182
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0 0.5
Brugia malayi MH2 domain containing protein 0.0131 0.1622 0.5157
Loa Loa (eye worm) transcription factor SMAD2 0.0131 0.1622 0.5157
Echinococcus multilocularis macrophage expressed protein 0.0558 0.8332 0.8318
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0085 0.1571
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0145 0.1844 0.179
Schistosoma mansoni loxhd1 0.0111 0.1316 0.1241
Schistosoma mansoni hypothetical protein 0.0171 0.2256 0.219
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0145 0.1844 0.1774
Toxoplasma gondii MAC/Perforin domain-containing protein 0.0062 0.0541 1
Schistosoma mansoni polycystin 1-related 0.0111 0.1316 0.1241
Loa Loa (eye worm) doublecortin family protein 0.0111 0.1316 0.4182
Echinococcus granulosus lipoxygenase domain containing protein 0.0111 0.1316 0.1258
Echinococcus multilocularis lipoxygenase domain containing protein 0.0111 0.1316 0.1241
Loa Loa (eye worm) hypothetical protein 0.0111 0.1316 0.4182
Plasmodium vivax multidomain scavenger receptor, putative 0.0111 0.1316 1
Toxoplasma gondii perforin-like protein PLP1 0.0062 0.0541 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0145 0.1844 0.179
Plasmodium vivax SET domain protein, putative 0.0033 0.0085 0.0646
Plasmodium falciparum perforin-like protein 5 0.0062 0.0541 0.4112
Plasmodium vivax perforin-like protein 5 0.0062 0.0541 0.4112
Echinococcus granulosus geminin 0.0171 0.2256 0.2205
Echinococcus multilocularis lipoxygenase domain containing protein 0.0111 0.1316 0.1241
Loa Loa (eye worm) hypothetical protein 0.0111 0.1316 0.4182
Plasmodium vivax perforin-like protein 2 0.0062 0.0541 0.4112
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0145 0.1844 0.1774
Onchocerca volvulus 0.0259 0.364 1
Echinococcus multilocularis geminin 0.0171 0.2256 0.219
Onchocerca volvulus 0.0111 0.1316 0.3462
Echinococcus multilocularis RUN 0.0111 0.1316 0.1241
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0665 1 1
Plasmodium falciparum LCCL domain-containing protein 0.0111 0.1316 1
Brugia malayi Pre-SET motif family protein 0.0033 0.0085 0.027
Plasmodium vivax perforin-like protein 3 0.0062 0.0541 0.4112
Echinococcus multilocularis Polycystic kidney disease protein 0.0111 0.1316 0.1241
Schistosoma mansoni rab6-interacting 0.0111 0.1316 0.1241
Schistosoma mansoni hypothetical protein 0.0111 0.1316 0.1241
Echinococcus granulosus macrophage expressed protein 0.0558 0.8332 0.8321
Plasmodium falciparum perforin-like protein 3 0.0062 0.0541 0.4112
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0145 0.1844 0.1774
Brugia malayi Pre-SET motif family protein 0.0228 0.3146 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0228 0.3146 1
Onchocerca volvulus 0.0111 0.1316 0.3462
Schistosoma mansoni rab6-interacting 0.0111 0.1316 0.1241
Loa Loa (eye worm) MH2 domain-containing protein 0.0131 0.1622 0.5157
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0145 0.1844 0.1774
Chlamydia trachomatis hypothetical protein 0.0062 0.0541 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0145 0.1844 0.5861
Echinococcus granulosus lipoxygenase domain containing protein 0.0111 0.1316 0.1258
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.0085 0.027

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.

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