Detailed information for compound 183279

Basic information

Technical information
  • TDR Targets ID: 183279
  • Name: 6-(methylamino)-4-(3-methylbut-1-ynyl)-4-(tri fluoromethyl)-1H-3,1-benzoxazin-2-one
  • MW: 312.287 | Formula: C15H15F3N2O2
  • H donors: 2 H acceptors: 1 LogP: 3.58 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNc1ccc2c(c1)C(C#CC(C)C)(OC(=O)N2)C(F)(F)F
  • InChi: 1S/C15H15F3N2O2/c1-9(2)6-7-14(15(16,17)18)11-8-10(19-3)4-5-12(11)20-13(21)22-14/h4-5,8-9,19H,1-3H3,(H,20,21)
  • InChiKey: ZLKKLGIODOFFCC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-methylamino-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
  • Benzoxazinone deriv. 7b

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 congolense RNA helicase, putative 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
Plasmodium yoelii integrase-related 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
Loa Loa (eye worm) hypothetical protein 0.0387 0.7808 1
Brugia malayi Protein kinase domain containing protein 0.0196 0.3166 0.4055
Echinococcus granulosus acetylcholinesterase 0.0387 0.7808 0.828
Brugia malayi hypothetical protein 0.0066 0.0014 0.0018
Mycobacterium tuberculosis Carboxylesterase LipT 0.0065 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0454 0.943 0.943
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0065 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.313 0.4009
Mycobacterium ulcerans carboxylesterase, LipT 0.0065 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0066 0.0014 0.0018
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0065 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0196 0.3166 0.3166
Echinococcus granulosus serine:threonine protein kinase MARK2 0.0454 0.943 1
Schistosoma mansoni hypothetical protein 0.0066 0.0014 0.0014
Echinococcus multilocularis macrophage expressed protein 0.0332 0.646 0.6851
Echinococcus granulosus serine:threonine protein kinase MARK2 0.0454 0.943 1
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0454 0.943 1
Echinococcus multilocularis hypothetical protein 0.0194 0.313 0.332
Schistosoma mansoni hypothetical protein 0.01 0.0839 0.0839
Schistosoma mansoni hypothetical protein 0.0332 0.646 0.646
Schistosoma mansoni serine/threonine protein kinase 0.0196 0.3166 0.3166
Schistosoma mansoni lipoxygenase 0.0395 0.7992 0.7992
Brugia malayi Protein kinase domain containing protein 0.026 0.4712 0.6034
Loa Loa (eye worm) doublecortin family protein 0.0066 0.0014 0.0018
Echinococcus granulosus acetylcholinesterase 0.0387 0.7808 0.828
Echinococcus multilocularis lipoxygenase domain containing protein 0.0066 0.0014 0.0015
Brugia malayi Carboxylesterase family protein 0.0387 0.7808 1
Loa Loa (eye worm) hypothetical protein 0.0387 0.7808 1
Brugia malayi Doublecortin family protein 0.0066 0.0014 0.0018
Echinococcus multilocularis RUN 0.0066 0.0014 0.0015
Onchocerca volvulus 0.0066 0.0014 1
Echinococcus granulosus macrophage expressed protein 0.0332 0.646 0.6851
Loa Loa (eye worm) carboxylesterase 0.0387 0.7808 1
Brugia malayi Kinase associated domain 1 family protein 0.0194 0.313 0.4009
Echinococcus multilocularis acetylcholinesterase 0.0387 0.7808 0.828
Echinococcus granulosus lipoxygenase domain containing protein 0.0066 0.0014 0.0015
Schistosoma mansoni serine/threonine kinase 0.0196 0.3166 0.3166
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0395 0.7992 0.8476
Plasmodium vivax multidomain scavenger receptor, putative 0.0066 0.0014 0.5
Echinococcus multilocularis serine:threonine protein kinase 0.026 0.4712 0.4997
Schistosoma mansoni serine/threonine protein kinase 0.0196 0.3166 0.3166
Echinococcus granulosus serine:threonine protein kinase 0.026 0.4712 0.4997
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0454 0.943 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0387 0.7808 1
Plasmodium falciparum LCCL domain-containing protein 0.0066 0.0014 0.5
Echinococcus multilocularis calcium activated potassium channel 0.0196 0.3166 0.3358
Trypanosoma brucei RNA helicase, putative 0.01 0.0839 0.5
Schistosoma mansoni lipoxygenase 0.0276 0.511 0.511
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase 0.0196 0.3166 0.4055
Echinococcus granulosus serine:threonine protein kinase 0.026 0.4712 0.4997
Schistosoma mansoni rab6-interacting 0.0066 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0066 0.0014 0.0018
Schistosoma mansoni serine/threonine protein kinase 0.0454 0.943 0.943
Trichomonas vaginalis CAMK family protein kinase 0.026 0.4712 1
Echinococcus multilocularis carboxylesterase 5A 0.0387 0.7808 0.828
Echinococcus granulosus lipoxygenase domain containing protein 0.0066 0.0014 0.0015
Echinococcus granulosus carboxylesterase 5A 0.0387 0.7808 0.828
Onchocerca volvulus 0.0066 0.0014 1
Schistosoma mansoni loxhd1 0.0066 0.0014 0.0014
Brugia malayi hypothetical protein 0.0066 0.0014 0.0018
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0395 0.7992 0.8476
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0387 0.7808 0.7808
Echinococcus multilocularis Polycystic kidney disease protein 0.0066 0.0014 0.0015
Echinococcus multilocularis serine:threonine protein kinase 0.026 0.4712 0.4997
Schistosoma mansoni hypothetical protein 0.0194 0.313 0.313
Echinococcus granulosus Polycystic kidney disease protein 0.0066 0.0014 0.0015
Schistosoma mansoni rab6-interacting 0.0066 0.0014 0.0014
Schistosoma mansoni hypothetical protein 0.0194 0.313 0.313
Echinococcus multilocularis lipoxygenase domain containing protein 0.0066 0.0014 0.0015
Brugia malayi Carboxylesterase family protein 0.0387 0.7808 1
Loa Loa (eye worm) CAMK/CAMKL/MARK protein kinase 0.026 0.4712 0.6034
Echinococcus granulosus calcium activated potassium channel 0.0196 0.3166 0.3358
Schistosoma mansoni polycystin 1-related 0.0066 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.026 0.4712 0.6034
Trichomonas vaginalis CAMK family protein kinase 0.0196 0.3166 0.672
Echinococcus multilocularis acetylcholinesterase 0.0387 0.7808 0.828
Echinococcus granulosus RUN 0.0066 0.0014 0.0015

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 473 nM Inhibitory activity against HIV-1 reverse transcriptase ChEMBL. 10576692
IC50 (binding) = 473 nM Inhibitory activity against HIV-1 reverse transcriptase ChEMBL. 15546736
IC50 (binding) = 473 nM Inhibitory activity against HIV-1 reverse transcriptase ChEMBL. 10576692
IC50 (binding) = 473 nM Inhibitory activity against HIV-1 reverse transcriptase ChEMBL. 15546736
IC90 (binding) = 10.25 nM Inhibitory activity against HIV-1 reverse transcriptase ChEMBL. 10576692
IC90 (binding) = 10.25 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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