Detailed information for compound 1521714

Basic information

Technical information
  • TDR Targets ID: 1521714
  • Name: 4-tert-butyl-N-[3-[(3-methyl-1,1-dioxothiolan -3-yl)amino]-3-oxopropyl]benzamide
  • MW: 380.502 | Formula: C19H28N2O4S
  • H donors: 2 H acceptors: 4 LogP: 1.88 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1(C)CCS(=O)(=O)C1)CCNC(=O)c1ccc(cc1)C(C)(C)C
  • InChi: 1S/C19H28N2O4S/c1-18(2,3)15-7-5-14(6-8-15)17(23)20-11-9-16(22)21-19(4)10-12-26(24,25)13-19/h5-8H,9-13H2,1-4H3,(H,20,23)(H,21,22)
  • InChiKey: KOBGVHOBBIJAQG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-tert-butyl-N-[3-[(3-methyl-1,1-dioxo-thiolan-3-yl)amino]-3-oxo-propyl]benzamide
  • 4-tert-butyl-N-[3-[(3-methyl-1,1-dioxo-3-thiolanyl)amino]-3-oxopropyl]benzamide
  • 4-tert-butyl-N-[3-[(1,1-diketo-3-methyl-thiolan-3-yl)amino]-3-keto-propyl]benzamide
  • T5429764

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
Onchocerca volvulus 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
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
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
Echinococcus granulosus fatty acid amide hydrolase 1 0.009 0.0776 0.0776
Mycobacterium tuberculosis Possible lysophospholipase 0.0291 0.3602 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0291 0.3602 1
Plasmodium vivax PST-A protein 0.0291 0.3602 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0291 0.3602 0.5
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.009 0.0776 0.2115
Brugia malayi Amidase family protein 0.009 0.0776 0.0759
Schistosoma mansoni amidase 0.0745 1 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0291 0.3602 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0745 1 1
Trypanosoma brucei monoglyceride lipase, putative 0.0291 0.3602 1
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0291 0.3602 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.3049 0.3036
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0291 0.3602 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0745 1 1
Schistosoma mansoni fatty-acid amide hydrolase 0.009 0.0776 0.0759
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0019 0.0019
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0291 0.3602 1
Plasmodium falciparum lysophospholipase, putative 0.0291 0.3602 1
Mycobacterium ulcerans lysophospholipase 0.0291 0.3602 1
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.009 0.0776 0.0759
Mycobacterium ulcerans hypothetical protein 0.0291 0.3602 1
Loa Loa (eye worm) amidase 0.009 0.0776 0.0759
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.009 0.0776 0.0759
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.009 0.0776 0.5
Brugia malayi Amidase family protein 0.009 0.0776 0.0759
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.009 0.0776 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0745 1 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.009 0.0776 0.0759
Loa Loa (eye worm) amidase 0.009 0.0776 0.0759
Trichomonas vaginalis conserved hypothetical protein 0.0291 0.3602 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0019 0.5
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.009 0.0776 0.5
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.009 0.0776 0.0776
Trypanosoma cruzi monoglyceride lipase, putative 0.0291 0.3602 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0745 1 1
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0291 0.3602 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0291 0.3602 1
Leishmania major monoglyceride lipase, putative 0.0291 0.3602 1
Onchocerca volvulus 0.0286 0.3538 1
Plasmodium falciparum lysophospholipase, putative 0.0291 0.3602 1
Trypanosoma brucei monoglyceride lipase, putative 0.0291 0.3602 1
Plasmodium falciparum lysophospholipase, putative 0.0291 0.3602 1
Trichomonas vaginalis conserved hypothetical protein 0.0291 0.3602 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0745 1 1
Brugia malayi Pre-SET motif family protein 0.0251 0.3049 0.3036
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0291 0.3602 1
Loa Loa (eye worm) hypothetical protein 0.0745 1 1
Brugia malayi putative amidase 0.009 0.0776 0.0759
Plasmodium falciparum esterase, putative 0.0291 0.3602 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 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) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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