Detailed information for compound 1419913

Basic information

Technical information
  • TDR Targets ID: 1419913
  • Name: [2,6-dimethoxy-4-(morpholine-4-carbothioyl)ph enyl] 4-methylbenzoate
  • MW: 401.476 | Formula: C21H23NO5S
  • H donors: 0 H acceptors: 1 LogP: 3.33 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC(=O)c1ccc(cc1)C)OC)C(=S)N1CCOCC1
  • InChi: 1S/C21H23NO5S/c1-14-4-6-15(7-5-14)21(23)27-19-17(24-2)12-16(13-18(19)25-3)20(28)22-8-10-26-11-9-22/h4-7,12-13H,8-11H2,1-3H3
  • InChiKey: PVZIFOYVUXRKTQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-methylbenzoic acid [2,6-dimethoxy-4-(morpholino-thioxomethyl)phenyl] ester
  • 4-methylbenzoic acid [2,6-dimethoxy-4-(morpholine-4-carbothioyl)phenyl] ester
  • (2,6-dimethoxy-4-morpholin-4-ylcarbothioyl-phenyl) 4-methylbenzoate
  • SMR000514748
  • 4-Methyl-benzoic acid 2,6-dimethoxy-4-(morpholine-4-carbothioyl)-phenyl ester
  • BAS 00607300
  • A1663/0070892
  • BIM-0000586.P001
  • ZINC00866280
  • EU-0006730
  • Oprea1_062699
  • CBMicro_000426
  • MLS001207759

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis ornithine aminotransferase 0.007 0.1077 0.2756
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.007 0.1077 0.5
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0494 1 0.5
Echinococcus multilocularis ornithine aminotransferase 0.007 0.1077 0.2756
Schistosoma mansoni ornithine--oxo-acid transaminase 0.007 0.1077 0.2756
Mycobacterium tuberculosis Probable aminotransferase 0.0494 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0867 0.8045
Plasmodium falciparum ornithine aminotransferase 0.007 0.1077 0.5
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.007 0.1077 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0466 0.5371
Schistosoma mansoni hypothetical protein 0.0205 0.3909 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0494 1 1
Echinococcus granulosus Aminotransferase class III 0.007 0.1077 0.2756
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.007 0.1077 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.3909 1
Echinococcus multilocularis Aminotransferase class III 0.007 0.1077 0.2756
Schistosoma mansoni hypothetical protein 0.0041 0.0466 0.1191
Echinococcus granulosus geminin 0.0205 0.3909 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0867 1
Mycobacterium ulcerans hypothetical protein 0.0494 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0867 0.8045
Echinococcus granulosus ornithine aminotransferase 0.007 0.1077 0.2756
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0867 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.007 0.1077 0.5
Plasmodium vivax ornithine aminotransferase, putative 0.007 0.1077 0.5
Echinococcus multilocularis geminin 0.0205 0.3909 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0466 0.4322
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0494 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5805 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.8048 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) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) = 15.8489 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) 22.3872 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) 79.4328 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) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 100 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) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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