Detailed information for compound 736776

Basic information

Technical information
  • TDR Targets ID: 736776
  • Name: 4-[(3-methoxyphenyl)methyl]thiomorpholine
  • MW: 223.334 | Formula: C12H17NOS
  • H donors: 0 H acceptors: 0 LogP: 2.15 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CN1CCSCC1
  • InChi: 1S/C12H17NOS/c1-14-12-4-2-3-11(9-12)10-13-5-7-15-8-6-13/h2-4,9H,5-8,10H2,1H3
  • InChiKey: YCZICELDYBXAHR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(3-methoxybenzyl)thiomorpholine
  • MLS000532393
  • SMR000137351
  • Oprea1_168463

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
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
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0064 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0064 0.5
Toxoplasma gondii exonuclease III APE 0.0021 0.0064 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0947 0.1287
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0064 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.3679 0.3972
Echinococcus granulosus zinc finger protein 0.0024 0.0435 0.0592
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0947 0.1287
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0106 0.0114
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.3258 0.4427
Loa Loa (eye worm) hypothetical protein 0.0085 0.9262 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.4087 0.4413
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0064 0.0069
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0064 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0064 0.5
Brugia malayi Bromodomain containing protein 0.0046 0.3667 0.3626
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0064 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0064 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.736 1
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0064 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0618 0.0667
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.0064 0.5
Echinococcus multilocularis zinc finger protein 0.0024 0.0435 0.0592
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0064 0.0087
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0064 0.5
Schistosoma mansoni ap endonuclease 0.0021 0.0064 0.008
Schistosoma mansoni hypothetical protein 0.0025 0.0618 0.0774
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.3258 0.4427
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.0064 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0064 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.736 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0064 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0064 0.0087
Schistosoma mansoni zinc finger protein 0.0024 0.0435 0.0546
Brugia malayi PHD-finger family protein 0.003 0.1356 0.1301
Schistosoma mansoni bromodomain containing protein 0.0076 0.7978 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0947 0.1188
Loa Loa (eye worm) hypothetical protein 0.0052 0.4417 0.4769
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0064 0.5
Schistosoma mansoni ap endonuclease 0.0021 0.0064 0.008

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 22.3342 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 39.8107 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) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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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