Detailed information for compound 1360356

Basic information

Technical information
  • TDR Targets ID: 1360356
  • Name: 1-[1-(2,5-dimethylphenyl)-6-methyl-4-morpholi n-4-yl-2-sulfanylidenepyrimidin-5-yl]ethanone
  • MW: 357.47 | Formula: C19H23N3O2S
  • H donors: 0 H acceptors: 1 LogP: 2.25 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(c(c1)n1c(=S)nc(c(c1C)C(=O)C)N1CCOCC1)C
  • InChi: 1S/C19H23N3O2S/c1-12-5-6-13(2)16(11-12)22-14(3)17(15(4)23)18(20-19(22)25)21-7-9-24-10-8-21/h5-6,11H,7-10H2,1-4H3
  • InChiKey: BYWQLJTWFWUKFC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[1-(2,5-dimethylphenyl)-6-methyl-4-morpholino-2-thioxo-pyrimidin-5-yl]ethanone
  • 1-[1-(2,5-dimethylphenyl)-6-methyl-4-morpholino-2-thioxo-5-pyrimidinyl]ethanone
  • 1-[1-(2,5-dimethylphenyl)-6-methyl-4-morpholin-4-yl-2-sulfanylidene-pyrimidin-5-yl]ethanone
  • SMR000073071
  • ZINC01075629
  • A3112/0131845
  • 1-[1-(2,5-dimethylphenyl)-6-methyl-4-(4-morpholinyl)-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
  • MLS000088888

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium hominis histone acetyltransferase 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
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
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum expressed protein Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus multilocularis L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase 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
Trichomonas vaginalis bromodomain-containing protein, putative 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
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium parvum phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K00142 aminoadipate-semialdehyde dehydrogenase [EC1.2.1.31], putative Get druggable targets OG5_129301 All targets in OG5_129301
Plasmodium falciparum histone acetyltransferase GCN5 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
Plasmodium yoelii histone acetyltransferase GCN5-related 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
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Plasmodium knowlesi histone acetyltransferase GCN5, 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
Loa Loa (eye worm) 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
Onchocerca volvulus Get druggable targets OG5_129301 All targets in OG5_129301
Brugia malayi acetyltransferase, GNAT family protein 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
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129301 All targets in OG5_129301
Neospora caninum hypothetical 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
Cryptosporidium hominis proteinx0005 Get druggable targets OG5_129301 All targets in OG5_129301
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus 4'-phosphopantetheinyl transferase ffp   224 aa 186 aa 26.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Trichomonas vaginalis conserved hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 197 aa 22.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Entamoeba histolytica hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 198 aa 28.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.1716 0.2039
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0244 0.029
Schistosoma mansoni voltage-gated potassium channel 0.0078 0.326 0.326
Mycobacterium leprae conserved hypothetical protein 0.0028 0.0574 0.5
Brugia malayi steroid hormone receptor 0.0022 0.0244 0.029
Brugia malayi nuclear hormone receptor 0.0022 0.0244 0.029
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0022 0.0244 0.0244
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0022 0.0244 0.0244
Brugia malayi hypothetical protein 0.003 0.0692 0.0822
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0022 0.0244 0.0244
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0072 0.2907 0.3453
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.1716 0.2039
Schistosoma mansoni nuclear hormone receptor 0.0022 0.0244 0.0244
Brugia malayi bZIP transcription factor family protein 0.0082 0.3444 0.4091
Loa Loa (eye worm) hypothetical protein 0.0022 0.0244 0.029
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0072 0.2907 0.2907
Schistosoma mansoni voltage-gated potassium channel 0.0021 0.0178 0.0178
Brugia malayi Steroid receptor seven-up type 2 0.0022 0.0244 0.029
Loa Loa (eye worm) hypothetical protein 0.0022 0.0244 0.029
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0022 0.0244 0.029
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0022 0.0244 0.029
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.1816 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0244 0.029
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0692 0.5
Brugia malayi hypothetical protein 0.0064 0.2504 0.2974
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0022 0.0244 0.029
Schistosoma mansoni coup transcription factor 0.0022 0.0244 0.0244
Loa Loa (eye worm) hypothetical protein 0.0021 0.0178 0.0211
Onchocerca volvulus 0.0064 0.2504 0.5651
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0022 0.0244 0.0244
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0021 0.0178 0.0211
Schistosoma mansoni hypothetical protein 0.0034 0.0877 0.0877
Schistosoma mansoni thyroid hormone receptor 0.0022 0.0244 0.0244
Loa Loa (eye worm) hypothetical protein 0.003 0.0692 0.0822
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0022 0.0244 0.029
Echinococcus multilocularis thyroid hormone receptor alpha 0.0022 0.0244 0.0244
Loa Loa (eye worm) hypothetical protein 0.0034 0.0877 0.1042
Loa Loa (eye worm) steroid hormone receptor 0.0022 0.0244 0.029
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0082 0.3444 0.3444
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0022 0.0244 0.0244
Schistosoma mansoni voltage-gated potassium channel 0.0078 0.326 0.326
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0022 0.0244 0.029
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0022 0.0244 0.029
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.0244 0.0244
Schistosoma mansoni hypothetical protein 0.0067 0.2624 0.2624
Echinococcus multilocularis L aminoadipate semialdehyde 0.01 0.443 0.443
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0021 0.0178 0.0178
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0028 0.0574 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0022 0.0244 0.0244
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0022 0.0244 0.029
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0244 0.029
Echinococcus multilocularis geminin 0.0205 1 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0244 0.029
Onchocerca volvulus 0.0022 0.0244 0.0551
Brugia malayi nuclear receptor NHR-88 0.0022 0.0244 0.029
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0692 0.1162
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.1586 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.0244 0.029
Echinococcus multilocularis voltage gated potassium channel 0.0021 0.0178 0.0178
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.8156 0.8156
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0022 0.0244 0.0244
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.8418 0.8418
Schistosoma mansoni voltage-gated potassium channel 0.0021 0.0178 0.0178
Schistosoma mansoni thyroid hormone receptor 0.0022 0.0244 0.0244
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0022 0.0244 0.029
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0692 0.0947
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0022 0.0244 0.029
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.1586 1
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.01 0.443 0.5263
Onchocerca volvulus Bile acid receptor homolog 0.0022 0.0244 0.0551
Loa Loa (eye worm) hypothetical protein 0.0022 0.0244 0.029
Loa Loa (eye worm) hypothetical protein 0.01 0.443 0.5263
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0072 0.2907 0.3453
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.0244 0.0244
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0244 0.029
Loa Loa (eye worm) hypothetical protein 0.0062 0.2399 0.285
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0022 0.0244 0.0244
Echinococcus granulosus ecdysone induced protein 78C 0.0022 0.0244 0.0244
Brugia malayi hypothetical protein 0.002 0.0115 0.0137
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0021 0.0178 0.0178
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0022 0.0244 0.0244
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0022 0.0244 0.029
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0244 0.029
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.0244 0.0244
Echinococcus multilocularis ecdysone induced protein 78C 0.0022 0.0244 0.0244
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0022 0.0244 0.0244
Schistosoma mansoni hypothetical protein 0.0205 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0022 0.0244 0.0244
Echinococcus granulosus jun protein 0.0082 0.3444 0.3444
Loa Loa (eye worm) hypothetical protein 0.0022 0.0244 0.029
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0244 0.029
Loa Loa (eye worm) hypothetical protein 0.008 0.3324 0.3949
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.0244 0.0244
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0877 0.1042
Loa Loa (eye worm) acetyltransferase 0.0175 0.8418 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0022 0.0244 0.029
Brugia malayi ecdysteroid receptor 0.0022 0.0244 0.029
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0067 0.2654 1
Onchocerca volvulus 0.01 0.443 1
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.0244 0.029
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.1816 0.1816
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0022 0.0244 0.0244
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.1816 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.1586 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0022 0.0244 0.029
Loa Loa (eye worm) hypothetical protein 0.005 0.1716 0.2039
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0022 0.0244 0.029
Echinococcus multilocularis FTZ F1 alpha 0.0022 0.0244 0.0244
Schistosoma mansoni retinoic acid receptor RXR 0.0022 0.0244 0.0244
Onchocerca volvulus Protein ultraspiracle homolog 0.0022 0.0244 0.0551
Schistosoma mansoni RAR-like nuclear receptor 0.0022 0.0244 0.0244
Echinococcus granulosus FTZ F1 alpha 0.0022 0.0244 0.0244
Schistosoma mansoni hypothetical protein 0.0205 1 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.01 0.443 0.443
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0028 0.0574 0.5
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0028 0.0574 0.5
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.8418 1
Echinococcus multilocularis jun protein 0.0082 0.3444 0.3444
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0692 0.0947
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0028 0.0574 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0022 0.0244 0.029
Loa Loa (eye worm) hypothetical protein 0.0022 0.0244 0.029
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0072 0.2907 0.2907
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.1816 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.1716 0.2039
Leishmania major hypothetical protein, conserved 0.003 0.0692 1
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0028 0.0574 0.5
Echinococcus granulosus L aminoadipate semialdehyde 0.01 0.443 0.443
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.8418 0.8418
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0082 0.3444 0.3444
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0692 0.1162
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0022 0.0244 0.0551
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0022 0.0244 0.0244
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0692 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0022 0.0244 0.029
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0028 0.0574 0.5
Echinococcus granulosus voltage gated potassium channel 0.0021 0.0178 0.0178
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0022 0.0244 0.0244
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0022 0.0244 0.0244
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0692 1
Schistosoma mansoni jun-related protein 0.0067 0.2624 0.2624
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0067 0.2654 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0244 0.029
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0022 0.0244 0.0244

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1122 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.8913 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 1.2995 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 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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