Detailed information for compound 1385449

Basic information

Technical information
  • TDR Targets ID: 1385449
  • Name: 1-(2,6-dimethylmorpholin-4-yl)-2-[(4-phenyl-1 ,3-thiazol-2-yl)sulfanyl]ethanone
  • MW: 348.483 | Formula: C17H20N2O2S2
  • H donors: 0 H acceptors: 2 LogP: 3.48 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1OC(C)CN(C1)C(=O)CSc1scc(n1)c1ccccc1
  • InChi: 1S/C17H20N2O2S2/c1-12-8-19(9-13(2)21-12)16(20)11-23-17-18-15(10-22-17)14-6-4-3-5-7-14/h3-7,10,12-13H,8-9,11H2,1-2H3
  • InChiKey: WSDWXSGQPFQDKG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2,6-dimethylmorpholin-4-yl)-2-(4-phenylthiazol-2-yl)sulfanyl-ethanone
  • 1-(2,6-dimethyl-4-morpholinyl)-2-[(4-phenyl-2-thiazolyl)thio]ethanone
  • 1-(2,6-dimethylmorpholin-4-yl)-2-[(4-phenylthiazol-2-yl)thio]ethanone
  • MLS000567156
  • SMR000153859
  • T5494515

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide 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
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis neuroendocrine convertase 2 0.0107 0.2195 0.0348
Schistosoma mansoni hypothetical protein 0.0205 0.7521 1
Trichomonas vaginalis glucosylceramidase, putative 0.025 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.5308 0.4133
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.5308 0.4133
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.5308 0.4133
Trichomonas vaginalis glucosylceramidase, putative 0.025 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.5308 0.4133
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.5308 0.4133
Trichomonas vaginalis glucosylceramidase, putative 0.025 1 1
Echinococcus granulosus furin 0.017 0.5648 0.6606
Trichomonas vaginalis glucosylceramidase, putative 0.025 1 1
Brugia malayi endoprotease bli-4 precursor 0.017 0.5648 0.4424
Onchocerca volvulus Glucosylceramidase homolog 0.0164 0.5308 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0173 0.579 0.4735
Schistosoma mansoni hypothetical protein 0.0205 0.7521 1
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.5308 0.4133
Echinococcus multilocularis 0.0137 0.385 0.3348
Trichomonas vaginalis glucosylceramidase, putative 0.0173 0.579 0.4735
Echinococcus multilocularis geminin 0.0205 0.7521 1
Echinococcus granulosus geminin 0.0205 0.7521 1
Loa Loa (eye worm) endoprotease bli-4 0.017 0.5648 0.5648
Brugia malayi celfurPC protein 0.0137 0.385 0.2121
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.017 0.5648 0.7371
Loa Loa (eye worm) hypothetical protein 0.017 0.5648 0.5648
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.025 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.025 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0223 0.8509 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.025 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.5308 0.4133
Echinococcus granulosus neuroendocrine convertase 2 0.0107 0.2195 0.0348

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.6109 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) 10 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 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) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 89.1251 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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