Detailed information for compound 1571552

Basic information

Technical information
  • TDR Targets ID: 1571552
  • Name: N-(2-Methylphenyl)-3-oxobutanamide
  • MW: 191.226 | Formula: C11H13NO2
  • H donors: 1 H acceptors: 2 LogP: 1.87 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1C)CC(=O)C
  • InChi: 1S/C11H13NO2/c1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)
  • InChiKey: TVZIWRMELPWPPR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2-methylphenyl)-3-oxo-butanamide
  • 3-keto-N-(2-methylphenyl)butyramide
  • 93-68-5
  • ST5405723
  • 537063_ALDRICH
  • AAOT
  • ARONIS007506
  • NCGC00164200-01
  • ZINC00439455
  • 2'-Methylacetoacetanilide
  • 2-Acetoacetylaminotoluene
  • Acetoacet-o-toluidide
  • Acetoacet-o-toluidine
  • Acetoacetyl-2-methylanilide
  • Butanamide, N-(2-methylphenyl)-3-oxo-
  • NSC7655
  • WLN: 1V1VMR B
  • o-Acetoacetotoluidide
  • 4-12-00-01777 (Beilstein Handbook Reference)
  • ACETOACETIC-O-TOLUIDIDE
  • AI3-08708
  • Acetoaceto-ortho-toluidide
  • BRN 2099098
  • CCRIS 7750
  • EINECS 202-267-0
  • N-Acetoacetyl-o-toluidine
  • NSC 7655
  • InChI=1/C11H13NO2/c1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens peroxisome proliferator-activated receptor delta Starlite/ChEMBL No references
Homo sapiens androgen receptor Starlite/ChEMBL No references
Rattus norvegicus Nuclear receptor subfamily 1 group I member 2 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
Loa Loa (eye worm) hypothetical protein Nuclear receptor subfamily 1 group I member 2   431 aa 378 aa 25.4 %
Loa Loa (eye worm) hypothetical protein Nuclear receptor subfamily 1 group I member 2   431 aa 417 aa 24.0 %
Onchocerca volvulus C-mannosyltransferase dpy-19 homolog Nuclear receptor subfamily 1 group I member 2   431 aa 397 aa 29.2 %
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor delta 441 aa 369 aa 24.7 %
Echinococcus granulosus ecdysone induced protein 78C Nuclear receptor subfamily 1 group I member 2   431 aa 348 aa 28.2 %
Brugia malayi Nuclear hormone receptor E75 Nuclear receptor subfamily 1 group I member 2   431 aa 359 aa 22.0 %
Brugia malayi nuclear hormone receptor Nuclear receptor subfamily 1 group I member 2   431 aa 394 aa 26.4 %
Schistosoma mansoni retinoic acid receptor RXR Nuclear receptor subfamily 1 group I member 2   431 aa 412 aa 25.5 %
Echinococcus multilocularis ecdysone induced protein 78C Nuclear receptor subfamily 1 group I member 2   431 aa 348 aa 28.2 %
Loa Loa (eye worm) hypothetical protein Nuclear receptor subfamily 1 group I member 2   431 aa 381 aa 26.2 %
Onchocerca volvulus Nuclear receptor subfamily 1 group I member 2   431 aa 379 aa 24.5 %
Loa Loa (eye worm) hypothetical protein Nuclear receptor subfamily 1 group I member 2   431 aa 400 aa 29.8 %
Onchocerca volvulus Nuclear receptor subfamily 1 group I member 2   431 aa 424 aa 24.1 %
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 Nuclear receptor subfamily 1 group I member 2   431 aa 440 aa 23.0 %
Brugia malayi photoreceptor-specific nuclear receptor Nuclear receptor subfamily 1 group I member 2   431 aa 378 aa 25.1 %
Onchocerca volvulus Nuclear receptor subfamily 1 group I member 2   431 aa 390 aa 24.6 %
Schistosoma japonicum Probable nuclear hormone receptor HR3, putative Nuclear receptor subfamily 1 group I member 2   431 aa 487 aa 24.4 %
Brugia malayi ecdysteroid receptor Nuclear receptor subfamily 1 group I member 2   431 aa 394 aa 26.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0034 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0034 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0034 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0034 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0034 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0034 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0034 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0034 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0034 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0034 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0034 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0034 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0034 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0034 0.5 0.5
Schistosoma mansoni coup transcription factor 0.0034 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0034 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0034 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0034 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0034 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0034 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0034 0.5 0.5
Onchocerca volvulus 0.0034 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0034 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0034 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0034 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0034 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0034 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0034 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0034 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0034 0.5 0.5
Brugia malayi nuclear hormone receptor 0.0034 0.5 0.5
Brugia malayi steroid hormone receptor 0.0034 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0034 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0034 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0034 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0034 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0034 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0034 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0034 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0034 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0034 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0034 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0034 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0034 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0034 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0034 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0034 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0034 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.0034 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0034 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0034 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0034 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0034 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0034 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0034 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0034 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0034 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.0034 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0034 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.0034 0.5 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0034 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0034 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 12.3337 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.8006 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS assay for small molecule activators of the rat pregnane X receptor (rPXR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of peroxisome proliferator-activated receptor delta signaling. (Class of assay: confirmatory) 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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