Detailed information for compound 1888377

Basic information

Technical information
  • TDR Targets ID: 1888377
  • Name: (E)-4-[(3,5-dimethylphenyl)amino]-1,1,1-trifl uoropent-3-en-2-one
  • MW: 257.252 | Formula: C13H14F3NO
  • H donors: 1 H acceptors: 1 LogP: 4.5 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C(=C\C(=O)C(F)(F)F)/Nc1cc(C)cc(c1)C
  • InChi: 1S/C13H14F3NO/c1-8-4-9(2)6-11(5-8)17-10(3)7-12(18)13(14,15)16/h4-7,17H,1-3H3/b10-7+
  • InChiKey: ITPASGJPVKYPDB-JXMROGBWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[(3,5-dimethylphenyl)amino]-1,1,1-trifluoropent-3-en-2-one
  • (E)-4-[(3,5-dimethylphenyl)amino]-1,1,1-trifluoro-pent-3-en-2-one
  • 4-[(3,5-dimethylphenyl)amino]-1,1,1-trifluoro-pent-3-en-2-one
  • 12M-714
  • (E)-4-(3,5-dimethylanilino)-1,1,1-trifluoro-3-penten-2-one
  • MLS000326712
  • SMR000179247
  • ZINC04050179

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
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
Loa Loa (eye worm) hypothetical protein 0.0049 0.4024 0.4348
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.4897 0.5987
Brugia malayi Bromodomain containing protein 0.0046 0.3599 0.2673
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0851 0.0739
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.4897 0.6521
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.3186 0.4076
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.4897 0.6521
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.7332 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.9254 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.3611 0.3902
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0851 0.0739
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.4897 0.6521
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0518 0.0559
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0851 0.0679
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.4897 0.5987
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.4897 0.6521
Schistosoma mansoni hypothetical protein 0.0025 0.0518 0.0242
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.3186 0.4076
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.4897 0.5987
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.4897 0.5292
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.4897 0.4159
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.7332 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.4357 0.4709
Schistosoma mansoni bromodomain containing protein 0.0076 0.7956 1

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 0.631 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) 1 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 11.2202 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

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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