Detailed information for compound 1359806

Basic information

Technical information
  • TDR Targets ID: 1359806
  • Name: 1-(2-methoxyphenyl)-N-(4-methoxyphenyl)-3,4,5 ,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyri dine-2-carboxamide
  • MW: 448.577 | Formula: C26H28N2O3S
  • H donors: 1 H acceptors: 1 LogP: 5.22 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)NC(=O)N1CCc2c(C1c1ccccc1OC)sc1c2CCCC1
  • InChi: 1S/C26H28N2O3S/c1-30-18-13-11-17(12-14-18)27-26(29)28-16-15-20-19-7-4-6-10-23(19)32-25(20)24(28)21-8-3-5-9-22(21)31-2/h3,5,8-9,11-14,24H,4,6-7,10,15-16H2,1-2H3,(H,27,29)
  • InChiKey: ILTNAIBJXGIQMD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2-methoxyphenyl)-N-(4-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-benzothiopheno[2,3-c]pyridine-2-carboxamide
  • E540-0862
  • NCGC00122487-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax SET domain protein, putative 0.0036 0 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0 0.5
Trichomonas vaginalis set domain proteins, putative 0.0286 0.0462 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0 0.5
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0 0.5
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.5444 1 0.5
Loa Loa (eye worm) hypothetical protein 0.5444 1 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0 0.5
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.2139 0.3889 0.5
Leishmania major malonyl-coa decarboxylase-like protein 0.2139 0.3889 0.5
Onchocerca volvulus 0.0286 0.0462 1
Brugia malayi Pre-SET motif family protein 0.0251 0.0398 0.0398
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0 0.5
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.2139 0.3889 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.0398 0.0398
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.2139 0.3889 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 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
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] 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.

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