Detailed information for compound 180006

Basic information

Technical information
  • TDR Targets ID: 180006
  • Name: 4-but-1-ynyl-5-fluoro-4-(trifluoromethyl)-1H- 3,1-benzoxazin-2-one
  • MW: 287.21 | Formula: C13H9F4NO2
  • H donors: 1 H acceptors: 1 LogP: 3.37 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC#CC1(OC(=O)Nc2c1c(F)ccc2)C(F)(F)F
  • InChi: 1S/C13H9F4NO2/c1-2-3-7-12(13(15,16)17)10-8(14)5-4-6-9(10)18-11(19)20-12/h4-6H,2H2,1H3,(H,18,19)
  • InChiKey: ONRIKESGIHQCDK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • Benzoxazinone deriv. 5b

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
Trypanosoma brucei 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 congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein 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
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0198 1 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0198 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0122 0.2407 0.2407
Trypanosoma cruzi p450 reductase, putative 0.0198 1 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0198 1 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0198 1 1
Leishmania major p450 reductase, putative 0.0198 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0198 1 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0098 0 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0198 1 1
Schistosoma mansoni hypothetical protein 0.01 0.0158 0.0158
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0198 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0198 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0198 1 1
Brugia malayi FAD binding domain containing protein 0.0198 1 1
Giardia lamblia Hypothetical protein 0.0176 0.7743 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0198 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0198 1 0.5
Giardia lamblia Nitric oxide synthase, inducible 0.0176 0.7743 0.5
Schistosoma mansoni cytochrome P450 reductase 0.0198 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0098 0 0.5
Chlamydia trachomatis sulfite reductase 0.0122 0.2407 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0198 1 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0198 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0198 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0198 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0198 1 1
Loa Loa (eye worm) hypothetical protein 0.0198 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.01 0.0151 0.0151
Plasmodium falciparum nitric oxide synthase, putative 0.0198 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 127 nM Inhibitory activity against HIV-1 reverse transcriptase ChEMBL. 10576692
IC50 (binding) = 127 nM Inhibitory activity against HIV-1 reverse transcriptase ChEMBL. 15546736
IC50 (binding) = 127 nM Inhibitory activity against HIV-1 reverse transcriptase ChEMBL. 10576692
IC50 (binding) = 127 nM Inhibitory activity against HIV-1 reverse transcriptase ChEMBL. 15546736
IC90 (binding) = 4.18 nM Inhibitory activity against HIV-1 reverse transcriptase ChEMBL. 10576692
IC90 (binding) = 4.18 nM Inhibitory activity against HIV-1 reverse transcriptase ChEMBL. 10576692

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

2 literature references were collected for this gene.

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