Detailed information for compound 1219975

Basic information

Technical information
  • TDR Targets ID: 1219975
  • Name: N-(2,4-Dimethylphenyl)-3-oxobutanamide
  • MW: 205.253 | Formula: C12H15NO2
  • H donors: 1 H acceptors: 2 LogP: 2.23 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1C)C)CC(=O)C
  • InChi: 1S/C12H15NO2/c1-8-4-5-11(9(2)6-8)13-12(15)7-10(3)14/h4-6H,7H2,1-3H3,(H,13,15)
  • InChiKey: HGVIAKXYAZRSEG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2,4-dimethylphenyl)-3-oxo-butanamide
  • N-(2,4-dimethylphenyl)-3-keto-butyramide
  • 97-36-9
  • ST5307415
  • ZINC00056822
  • 537411_ALDRICH
  • NCGC00164201-01
  • Acetoacet-m-xylidide
  • 1-Acetoacetylamino-2,4-dimethylbenzene
  • 2',4'-Acetoacetoxylidide
  • 2',4'-Dimethylacetoacetanilide
  • 2,4-Acetoacetoxylidide
  • 2,4-Acetoacetxylidide
  • Acetoacetic acid m-xylidide
  • Acetoaceto-m-xylidide
  • Acetoacetyl-m-xylidide
  • Butanamide, N-(2,4-dimethylphenyl)-3-oxo-
  • N-Acetoacetyl-2,4-xylidine
  • NSC8398
  • m-Acetoacetoxylidide
  • AAMX
  • N-(2,4-Dimethylphenyl)-3-oxobutyramide
  • 2,4-Dimethylacetoacetanilide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Homo sapiens retinoid X receptor, alpha Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni retinoic acid receptor RXR Get druggable targets OG5_130073 All targets in OG5_130073
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08524 nuclear receptor, subfamily 2, group B, member 1, putative Get druggable targets OG5_130073 All targets in OG5_130073
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha Get druggable targets OG5_130073 All targets in OG5_130073
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus retinoic acid receptor rxr beta a Get druggable targets OG5_130073 All targets in OG5_130073
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi ecdysteroid receptor retinoid X receptor, alpha 435 aa 352 aa 23.9 %
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) MH2 domain-containing protein 0.0235 0.6573 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.015 0.3903 0.5862
Trypanosoma brucei trypanothione reductase 0.0046 0.0652 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.0877 0.1334
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0652 0.5
Leishmania major trypanothione reductase 0.0046 0.0652 0.5
Schistosoma mansoni thyroid hormone receptor 0.0173 0.4634 0.4422
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.009 0.2033 0.3093
Plasmodium falciparum thioredoxin reductase 0.0046 0.0652 0.5
Schistosoma mansoni hypothetical protein 0.0047 0.0697 0.033
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0105 0.2495 0.8342
Schistosoma mansoni hypothetical protein 0.0047 0.0697 0.033
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0117 0.2861 1
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0652 0.5
Schistosoma mansoni hypothetical protein 0.0103 0.2419 0.212
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0047 0.0697 0.0668
Loa Loa (eye worm) hypothetical protein 0.0157 0.4114 0.6259
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.2033 0.2008
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0029 0.0121 0.0184
Loa Loa (eye worm) intermediate filament protein 0.0054 0.0908 0.1382
Schistosoma mansoni hypothetical protein 0.0047 0.0697 0.033
Loa Loa (eye worm) hypothetical protein 0.0047 0.0697 0.106
Schistosoma mansoni lamin 0.0054 0.0908 0.0549
Onchocerca volvulus 0.0157 0.4114 1
Brugia malayi intermediate filament protein 0.0054 0.0908 0.122
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0047 0.0697 0.0668
Echinococcus granulosus GPCR family 2 0.0047 0.0697 0.0668
Loa Loa (eye worm) hypothetical protein 0.015 0.3903 0.5938
Echinococcus granulosus lamin dm0 0.0054 0.0908 0.088
Echinococcus multilocularis musashi 0.0054 0.0908 0.088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.2033 0.2008
Loa Loa (eye worm) glutathione reductase 0.0046 0.0652 0.0991
Brugia malayi MH2 domain containing protein 0.0235 0.6573 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.038 0.035
Plasmodium vivax glutathione reductase, putative 0.0046 0.0652 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0047 0.0697 0.0668
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0105 0.2495 0.8342
Loa Loa (eye worm) hypothetical protein 0.0054 0.0908 0.1382
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0652 0.0991
Mycobacterium tuberculosis Probable oxidoreductase 0.0117 0.2861 1
Schistosoma mansoni hypothetical protein 0.0152 0.3966 0.3728
Echinococcus granulosus intermediate filament protein 0.0054 0.0908 0.088
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0054 0.0908 0.1382
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0047 0.0697 0.0893
Echinococcus granulosus lamin 0.0054 0.0908 0.088
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0047 0.0697 0.0668
Brugia malayi latrophilin 2 splice variant baaae 0.0103 0.2419 0.3562
Toxoplasma gondii thioredoxin reductase 0.0046 0.0652 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.3966 0.3947
Loa Loa (eye worm) hypothetical protein 0.0026 0.0031 0.0047
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0105 0.2495 0.8342
Loa Loa (eye worm) transcription factor SMAD2 0.0235 0.6573 1
Schistosoma mansoni hypothetical protein 0.0345 1 1
Entamoeba histolytica hypothetical protein 0.0037 0.038 0.5
Schistosoma mansoni intermediate filament proteins 0.0054 0.0908 0.0549
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0652 0.0622
Echinococcus multilocularis geminin 0.0345 1 1
Entamoeba histolytica hypothetical protein 0.0037 0.038 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.3966 0.3947
Echinococcus multilocularis thyroid hormone receptor alpha 0.0173 0.4634 0.4617
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.009 0.2033 0.2963
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.2033 0.2008
Entamoeba histolytica hypothetical protein 0.0037 0.038 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0652 0.0622
Brugia malayi Latrophilin receptor protein 2 0.0047 0.0697 0.0893
Echinococcus multilocularis lamin 0.0054 0.0908 0.088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.2033 0.2008
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.2033 0.1718
Entamoeba histolytica hypothetical protein 0.0037 0.038 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.014 0.3603 0.335
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.015 0.3903 0.5862
Schistosoma mansoni lamin 0.0054 0.0908 0.0549
Brugia malayi glutathione reductase 0.0046 0.0652 0.0822
Plasmodium falciparum glutathione reductase 0.0046 0.0652 0.5
Echinococcus multilocularis lamin dm0 0.0054 0.0908 0.088
Brugia malayi hypothetical protein 0.0157 0.4114 0.6189
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.2033 0.1718
Loa Loa (eye worm) pigment dispersing factor receptor c 0.015 0.3903 0.5938
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0117 0.2861 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0105 0.2495 0.8342
Loa Loa (eye worm) hypothetical protein 0.0103 0.2419 0.368
Mycobacterium tuberculosis Probable reductase 0.0105 0.2495 0.8342
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.038 0.035
Mycobacterium tuberculosis Probable dehydrogenase 0.0105 0.2495 0.8342
Schistosoma mansoni hypothetical protein 0.0047 0.0697 0.033
Loa Loa (eye worm) latrophilin receptor protein 2 0.0047 0.0697 0.106
Schistosoma mansoni hypothetical protein 0.0345 1 1
Brugia malayi hypothetical protein 0.0037 0.038 0.0401
Schistosoma mansoni thyroid hormone receptor 0.0173 0.4634 0.4422
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.2033 0.1718
Brugia malayi Intermediate filament tail domain containing protein 0.0054 0.0908 0.122
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0129 0.325 0.3229
Brugia malayi Thioredoxin reductase 0.0046 0.0652 0.0822
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0117 0.2861 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.014 0.3603 0.3583
Echinococcus multilocularis GPCR, family 2 0.0047 0.0697 0.0668

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0126 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of thyroid hormone receptor beta signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of retinoid X receptor alpha signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of estrogen receptor alpha signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 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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