Detailed information for compound 40219

Basic information

Technical information
  • TDR Targets ID: 40219
  • Name: 7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trif luoromethyl)-1H-4,1-benzoxazepin-2-one
  • MW: 331.717 | Formula: C15H13ClF3NO2
  • H donors: 1 H acceptors: 1 LogP: 3.74 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(C1(OCC(=O)Nc2c1cc(Cl)cc2)/C=C/C1CC1)(F)F
  • InChi: 1S/C15H13ClF3NO2/c16-10-3-4-12-11(7-10)14(15(17,18)19,6-5-9-1-2-9)22-8-13(21)20-12/h3-7,9H,1-2,8H2,(H,20,21)/b6-5+
  • InChiKey: RIFHBKAORDJJNW-AATRIKPKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-chloro-5-[(E)-2-cyclopropylvinyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
  • 4,1-Benzoxazepinone analogue 2e

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
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
Trypanosoma congolense 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
Trypanosoma cruzi AMP deaminase, putative 0.0171 0.1674 0.5
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0526 1 0.5
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0526 1 1
Entamoeba histolytica adenosine deaminase, putative 0.0526 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0171 0.1674 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.0526 1 0.5
Treponema pallidum adenosine deaminase 0.0526 1 0.5
Schistosoma mansoni adenosine deaminase 0.0526 1 1
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.0171 0.1674 0.5
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0526 1 0.5
Plasmodium vivax adenosine deaminase, putative 0.0526 1 1
Loa Loa (eye worm) hypothetical protein 0.0354 0.5977 0.5169
Entamoeba histolytica adenosine deaminase, putative 0.0526 1 1
Schistosoma mansoni AMP deaminase 0.0171 0.1674 0.1674
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.0171 0.1674 1
Loa Loa (eye worm) hypothetical protein 0.0526 1 1
Loa Loa (eye worm) hypothetical protein 0.0354 0.5977 0.5169
Trypanosoma brucei AMP deaminase, putative 0.0171 0.1674 1
Onchocerca volvulus Adenosine deaminase homolog 0.0526 1 1
Trichomonas vaginalis adenosine deaminase, putative 0.0526 1 0.5
Schistosoma mansoni adenosine deaminase-related 0.0526 1 1
Plasmodium falciparum adenosine deaminase 0.0526 1 1
Echinococcus multilocularis adenosine deaminase 0.0526 1 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0526 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0171 0.1674 0.5
Loa Loa (eye worm) hypothetical protein 0.0354 0.5977 0.5169
Trypanosoma brucei AMP deaminase, putative 0.0171 0.1674 1
Trypanosoma brucei AMP deaminase, putative 0.0171 0.1674 1
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.0171 0.1674 0.5
Loa Loa (eye worm) hypothetical protein 0.0354 0.5977 0.5169
Echinococcus granulosus adenosine deaminase 0.0526 1 1
Trypanosoma cruzi AMP deaminase 2, putative 0.0171 0.1674 0.5
Leishmania major adenine aminohydrolase 0.0526 1 1
Mycobacterium ulcerans adenosine deaminase 0.0526 1 0.5
Trypanosoma cruzi AMP deaminase, putative 0.0171 0.1674 0.5
Trypanosoma cruzi AMP deaminase, putative 0.0171 0.1674 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 108 nM Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay ChEMBL. 11378361
IC50 (binding) = 108 nM Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay ChEMBL. 11378361
IC90 (functional) = 3.9 nM Compound was evaluated for its ability to inhibit the wild type RF strain of HIV-1 ChEMBL. 11378361
IC90 (functional) = 3.9 nM Compound was evaluated for its ability to inhibit the wild type RF strain of HIV-1 ChEMBL. 11378361
IC90 (functional) = 362 nM Compound was evaluated for its ability to inhibit a virus containing the clinically relevant K103N mutation ChEMBL. 11378361
IC90 (functional) = 362 nM Compound was evaluated for its ability to inhibit a virus containing the clinically relevant K103N mutation ChEMBL. 11378361

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.

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