Detailed information for compound 1376937

Basic information

Technical information
  • TDR Targets ID: 1376937
  • Name: 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfan yl]-N-(2,3-dimethylphenyl)acetamide
  • MW: 304.407 | Formula: C16H20N2O2S
  • H donors: 1 H acceptors: 2 LogP: 3.25 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc(c1C)C)CSCc1c(C)noc1C
  • InChi: 1S/C16H20N2O2S/c1-10-6-5-7-15(11(10)2)17-16(19)9-21-8-14-12(3)18-20-13(14)4/h5-7H,8-9H2,1-4H3,(H,17,19)
  • InChiKey: PKULWLFWWCBXBH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(3,5-dimethylisoxazol-4-yl)methylsulfanyl]-N-(2,3-dimethylphenyl)acetamide
  • 2-[(3,5-dimethyl-4-isoxazolyl)methylthio]-N-(2,3-dimethylphenyl)acetamide
  • 2-[(3,5-dimethylisoxazol-4-yl)methylthio]-N-(2,3-dimethylphenyl)acetamide
  • 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2,3-dimethylphenyl)ethanamide
  • MLS000053330
  • SMR000067584
  • T5272437
  • ZINC02656143

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trypanosoma brucei polo-like protein kinase 0.0094 0.406 0.7691
Schistosoma mansoni galactokinase 0.0076 0.2413 0.5945
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0094 0.406 0.3969
Onchocerca volvulus Serine\/threonine kinase homolog 0.0094 0.406 0.5
Trypanosoma cruzi galactokinase-like protein, putative 0.0141 0.8158 0.813
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0094 0.406 0.3969
Brugia malayi serine/threonine-protein kinase plk-2 0.0094 0.406 1
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.406 1
Mycobacterium ulcerans galactokinase 0.0162 1 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0094 0.406 1
Echinococcus granulosus N acetylgalactosamine kinase 0.0076 0.2413 0.2298
Echinococcus multilocularis N acetylgalactosamine kinase 0.0076 0.2413 0.2298
Trypanosoma cruzi galactokinase, putative 0.0162 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.406 1
Toxoplasma gondii GHMP kinase, N-terminal domain-containing protein 0.0076 0.2413 1
Schistosoma mansoni mevalonate kinase 0.005 0.015 0.037
Trypanosoma cruzi galactokinase, putative 0.0162 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.406 1
Brugia malayi galactokinase family protein 0.0076 0.2413 0.5789
Mycobacterium tuberculosis Probable galactokinase GalK (galactose kinase) 0.0162 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.406 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0094 0.406 0.3969
Leishmania major galactokinase-like protein 0.0162 1 1
Treponema pallidum galactokinase 0.0141 0.8158 1
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.406 1
Loa Loa (eye worm) galactokinase 0.0076 0.2413 0.5789
Entamoeba histolytica galactokinase, putative 0.0162 1 1
Trypanosoma cruzi galactokinase, putative 0.0141 0.8158 0.813
Schistosoma mansoni serine/threonine protein kinase 0.0094 0.406 1
Giardia lamblia Kinase, PLK 0.0094 0.406 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0094 0.406 0.3969
Wolbachia endosymbiont of Brugia malayi 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.005 0.015 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.406 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0094 0.406 0.3969
Trypanosoma brucei galactokinase-like protein, putative 0.0108 0.5233 1
Mycobacterium leprae Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) 0.005 0.015 0.5
Echinococcus multilocularis galactokinase 0.0162 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.406 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 50 uM PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 31.6228 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) 35.4813 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) = 39.8107 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) 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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