Detailed information for compound 1455803

Basic information

Technical information
  • TDR Targets ID: 1455803
  • Name: N-[2-(3-propylsulfanylpropylcarbamoyl)phenyl] -5,6-dihydro-1,4-oxathiine-2-carboxamide
  • MW: 380.525 | Formula: C18H24N2O3S2
  • H donors: 2 H acceptors: 2 LogP: 3.53 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCSCCCNC(=O)c1ccccc1NC(=O)C1=CSCCO1
  • InChi: 1S/C18H24N2O3S2/c1-2-10-24-11-5-8-19-17(21)14-6-3-4-7-15(14)20-18(22)16-13-25-12-9-23-16/h3-4,6-7,13H,2,5,8-12H2,1H3,(H,19,21)(H,20,22)
  • InChiKey: QYWMYVCEAVPKCF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-[oxo-[3-(propylthio)propylamino]methyl]phenyl]-5,6-dihydro-1,4-oxathiine-2-carboxamide
  • N-[2-[3-(propylthio)propylcarbamoyl]phenyl]-5,6-dihydro-1,4-oxathiine-2-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
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 multilocularis ornithine aminotransferase 0.0048 0.1263 0.2467
Loa Loa (eye worm) hypothetical protein 0.0009 0.0075 0.0146
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0336 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.01 0.2835 0.554
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.5117 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.1374 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.4968 1
Echinococcus multilocularis ornithine aminotransferase 0.0048 0.1263 0.2467
Brugia malayi DIX domain containing protein 0.0009 0.0075 0.0146
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0075 0.015
Trypanosoma cruzi guanine nucleotide releasing protein, putative 0.0006 0 0.5
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0009 0.0075 0.0146
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0174 0.5098 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0075 0.0146
Schistosoma mansoni regulator of G protein signaling 0.0009 0.0075 0.0146
Schistosoma mansoni hypothetical protein 0.0032 0.077 0.1505
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.1374 0.2765
Schistosoma mansoni hypothetical protein 0.0032 0.077 0.1505
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0048 0.1263 0.2467
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.1244 0.5
Brugia malayi Latrophilin receptor protein 2 0.0032 0.077 0.1505
Loa Loa (eye worm) pigment dispersing factor receptor c 0.01 0.2835 0.554
Loa Loa (eye worm) hypothetical protein 0.0032 0.077 0.1505
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0075 0.015
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.077 0.155
Brugia malayi hypothetical protein 0.0009 0.0075 0.0146
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.1374 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0336 1 1
Mycobacterium tuberculosis Probable aminotransferase 0.0336 1 1
Loa Loa (eye worm) DIX domain-containing protein 0.0009 0.0075 0.0146
Loa Loa (eye worm) acetyltransferase 0.0175 0.5117 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.077 0.1505
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.1244 1
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0009 0.0075 0.0146
Loa Loa (eye worm) hypothetical protein 0.0009 0.0075 0.0146
Echinococcus granulosus Pleckstrin G protein interacting region 0.0009 0.0075 0.015
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0009 0.0075 0.0146
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0075 0.015
Schistosoma mansoni dep domain containing protein 0.0009 0.0075 0.0146
Mycobacterium ulcerans hypothetical protein 0.0336 1 1
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0075 0.0146
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.1879 0.3673
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0048 0.1263 0.9143
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0075 0.0146
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.1374 0.1374
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.01 0.2835 0.554
Trypanosoma cruzi hypothetical protein 0.0006 0 0.5
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0009 0.0075 0.0146
Echinococcus granulosus Aminotransferase class III 0.0048 0.1263 0.2541
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.077 0.1505
Schistosoma mansoni dishevelled 0.0009 0.0075 0.0146
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.1374 0.1374
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0048 0.1263 0.5
Echinococcus multilocularis Aminotransferase class III 0.0048 0.1263 0.2467
Echinococcus multilocularis GPCR, family 2 0.0032 0.077 0.1505
Echinococcus granulosus GPCR family 2 0.0032 0.077 0.155
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0075 0.0146
Brugia malayi hypothetical protein 0.0009 0.0075 0.0146
Plasmodium falciparum ornithine aminotransferase 0.0048 0.1263 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.1879 0.3673
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0075 0.015
Schistosoma mansoni dishevelled 0.0009 0.0075 0.0146
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0336 1 1
Brugia malayi regulator of G-protein signaling egl-10 0.0009 0.0075 0.0146
Schistosoma mansoni hypothetical protein 0.0032 0.077 0.1505
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0075 0.0146
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0048 0.1263 0.5
Loa Loa (eye worm) hypothetical protein 0.01 0.2835 0.554
Schistosoma mansoni z-protein (S1r protein) 0.0009 0.0075 0.0146
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.077 0.1505
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.077 0.155
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.5117 1
Schistosoma mansoni hypothetical protein 0.0032 0.077 0.1505
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.5117 1
Echinococcus granulosus ornithine aminotransferase 0.0048 0.1263 0.2541
Onchocerca volvulus 0.0009 0.0075 0.0146
Trypanosoma cruzi hypothetical protein 0.0006 0 0.5
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0048 0.1263 0.2467
Schistosoma mansoni hypothetical protein 0.0068 0.1879 0.3673
Loa Loa (eye worm) hypothetical protein 0.0174 0.5098 0.9963
Brugia malayi N-terminal motif family protein 0.0174 0.5098 0.9963
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.077 0.1505
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0075 0.0146
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.1374 1
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0075 0.0146

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.631 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 13.1154 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) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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