Detailed information for compound 174684

Basic information

Technical information
  • TDR Targets ID: 174684
  • Name: 3-[(E)-4-cyclopropyl-1,1,1-trifluoro-2-phenyl methoxybut-3-en-2-yl]-1H-pyridin-2-one
  • MW: 349.347 | Formula: C19H18F3NO2
  • H donors: 1 H acceptors: 2 LogP: 4.53 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ncccc1C(C(F)(F)F)(OCc1ccccc1)/C=C/C1CC1
  • InChi: 1S/C19H18F3NO2/c20-19(21,22)18(11-10-14-8-9-14,16-7-4-12-23-17(16)24)25-13-15-5-2-1-3-6-15/h1-7,10-12,14H,8-9,13H2,(H,23,24)/b11-10+
  • InChiKey: MCBDKUVEATYQOO-ZHACJKMWSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[(E)-1-benzyloxy-3-cyclopropyl-1-(trifluoromethyl)allyl]-1H-pyridin-2-one
  • 3-[(E)-4-cyclopropyl-1,1,1-trifluoro-2-phenylmethoxy-but-3-en-2-yl]-1H-pyridin-2-one
  • 3-[(E)-1-benzoxy-3-cyclopropyl-1-(trifluoromethyl)allyl]-2-pyridone
  • 3-[(E)-4-cyclopropyl-1,1,1-trifluoro-2-(phenylmethoxy)but-3-en-2-yl]-1H-pyridin-2-one
  • 3-[(E)-3-cyclopropyl-1-(phenylmethoxy)-1-(trifluoromethyl)prop-2-enyl]-1H-pyridin-2-one
  • 3-[(E)-1-(benzyloxy)-3-cyclopropyl-1-(trifluoromethyl)prop-2-enyl]-2-pyridone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608

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
Onchocerca volvulus 0.0106 0.0187 0.5
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0106 0.0187 0.0187
Schistosoma mansoni opsin-like receptor 0.0106 0.0187 0.0187
Onchocerca volvulus 0.0106 0.0187 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0106 0.0187 0.0187
Schistosoma mansoni histamine h1 receptor 0.0106 0.0187 0.0187
Schistosoma mansoni neuropeptide receptor 0.0106 0.0187 0.0187
Loa Loa (eye worm) carboxylesterase 0.0397 1 1
Schistosoma mansoni amine GPCR 0.0106 0.0187 0.0187
Schistosoma mansoni hypothetical protein 0.0106 0.0187 0.0187
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0106 0.0187 0.0187
Schistosoma mansoni biogenic amine receptor 0.0106 0.0187 0.0187
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0106 0.0187 0.0187
Loa Loa (eye worm) hypothetical protein 0.0397 1 1
Echinococcus multilocularis acetylcholinesterase 0.0397 1 1
Schistosoma mansoni neuropeptide f receptor 76f 0.0106 0.0187 0.0187
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0106 0.0187 0.0187
Schistosoma mansoni hypothetical protein 0.0106 0.0187 0.0187
Schistosoma mansoni adenoreceptor 0.0106 0.0187 0.0187
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0106 0.0187 0.0187
Onchocerca volvulus 0.0106 0.0187 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0106 0.0187 0.0187
Echinococcus multilocularis acetylcholinesterase 0.0397 1 1
Onchocerca volvulus 0.0106 0.0187 0.5
Schistosoma mansoni hypothetical protein 0.0106 0.0187 0.0187
Schistosoma mansoni amine GPCR 0.0106 0.0187 0.0187
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0106 0.0187 0.0187
Schistosoma mansoni neuropeptide F-like receptor 0.0106 0.0187 0.0187
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0106 0.0187 0.0187
Schistosoma mansoni hypothetical protein 0.0106 0.0187 0.0187
Schistosoma mansoni amine GPCR 0.0106 0.0187 0.0187
Schistosoma mansoni amine GPCR 0.0106 0.0187 0.0187
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0106 0.0187 0.0187
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0106 0.0187 0.0187
Onchocerca volvulus 0.0106 0.0187 0.5
Schistosoma mansoni alpha-1 adrenergic receptor 0.0106 0.0187 0.0187
Trypanosoma brucei RNA helicase, putative 0.01 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0397 1 1
Schistosoma mansoni biogenic amine receptor 0.0106 0.0187 0.0187
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0106 0.0187 0.0187
Onchocerca volvulus 0.0106 0.0187 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0106 0.0187 0.0187
Onchocerca volvulus 0.0106 0.0187 0.5
Schistosoma mansoni myosin xvIII 0.0106 0.0187 0.0187
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0106 0.0187 0.0187
Onchocerca volvulus 0.0106 0.0187 0.5
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0106 0.0187 0.0187
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0106 0.0187 0.0187
Echinococcus granulosus carboxylesterase 5A 0.0397 1 1
Loa Loa (eye worm) hypothetical protein 0.0397 1 1
Brugia malayi Carboxylesterase family protein 0.0397 1 1
Schistosoma mansoni growth hormone secretagogue receptor 0.0106 0.0187 0.0187
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0106 0.0187 0.0187
Onchocerca volvulus 0.0106 0.0187 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0106 0.0187 0.0187
Schistosoma mansoni biogenic amine (5HT) receptor 0.0106 0.0187 0.0187
Echinococcus multilocularis carboxylesterase 5A 0.0397 1 1
Schistosoma mansoni amine GPCR 0.0106 0.0187 0.0187
Onchocerca volvulus 0.0106 0.0187 0.5
Schistosoma mansoni biogenic amine receptor 0.0106 0.0187 0.0187
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0397 1 1
Onchocerca volvulus Neuropeptide F receptor homolog 0.0106 0.0187 0.5
Onchocerca volvulus 0.0106 0.0187 0.5
Onchocerca volvulus 0.0106 0.0187 0.5
Onchocerca volvulus 0.0106 0.0187 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0106 0.0187 0.5
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0106 0.0187 0.0187
Schistosoma mansoni opsin-like receptor 0.0106 0.0187 0.0187
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0106 0.0187 0.0187
Schistosoma mansoni neuropeptide receptor 0.0106 0.0187 0.0187
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0106 0.0187 0.0187
Onchocerca volvulus 0.0106 0.0187 0.5
Schistosoma mansoni opsin-like receptor 0.0106 0.0187 0.0187
Schistosoma mansoni neuropeptide F-like receptor 0.0106 0.0187 0.0187
Onchocerca volvulus 0.0106 0.0187 0.5
Onchocerca volvulus 0.0106 0.0187 0.5
Schistosoma mansoni neuropeptide receptor 0.0106 0.0187 0.0187
Schistosoma mansoni neuropeptide receptor 0.0106 0.0187 0.0187
Echinococcus granulosus acetylcholinesterase 0.0397 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0397 1 1
Onchocerca volvulus 0.0106 0.0187 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0106 0.0187 0.0187
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0106 0.0187 0.0187

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 16.676 nM Inhibition of the NNRTI HIV-1 enzyme by 50% using enzyme assay. ChEMBL. 11212098
IC50 (binding) = 16.676 nM Inhibition of the NNRTI HIV-1 enzyme by 50% using enzyme assay. ChEMBL. 11212098
IC90 (functional) > 1400 nM Antiviral activity against HIV-1 in MT-2 (human leukaemia) cells in vitro. ChEMBL. 11212098

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.