Detailed information for compound 70453

Basic information

Technical information
  • TDR Targets ID: 70453
  • Name: 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl )-3-(trifluoromethyl)-1H-quinoxalin-2-one
  • MW: 334.336 | Formula: C18H17F3N2O
  • H donors: 1 H acceptors: 1 LogP: 4.08 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1Nc2ccccc2N(C1(C#CC1CC1)C(F)(F)F)CC1CC1
  • InChi: 1S/C18H17F3N2O/c19-18(20,21)17(10-9-12-5-6-12)16(24)22-14-3-1-2-4-15(14)23(17)11-13-7-8-13/h1-4,12-13H,5-8,11H2,(H,22,24)
  • InChiKey: LVTDIDQSIGPRAN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • Quinoxalinone deriv. 6a

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
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
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
Plasmodium vivax glutathione reductase, putative 0.0583 0.7305 1
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0202 0.1544 0.1544
Plasmodium falciparum thioredoxin reductase 0.0583 0.7305 1
Leishmania major trypanothione reductase 0.0583 0.7305 0.6813
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0202 0.1544 0.2113
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0202 0.1544 0.5
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0202 0.1544 0.5
Toxoplasma gondii thioredoxin reductase 0.0583 0.7305 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0202 0.1544 0.5
Loa Loa (eye worm) glutathione reductase 0.0583 0.7305 0.5212
Trichomonas vaginalis glutathione reductase, putative 0.0202 0.1544 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0202 0.1544 0.5
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0762 1 1
Brugia malayi glutathione reductase 0.0583 0.7305 0.7092
Trypanosoma brucei C-8 sterol isomerase, putative 0.0762 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0583 0.7305 1
Brugia malayi Thioredoxin reductase 0.0583 0.7305 0.7092
Treponema pallidum NADH oxidase 0.0202 0.1544 0.5
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0202 0.1544 0.1544
Echinococcus multilocularis thioredoxin glutathione reductase 0.0583 0.7305 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0202 0.1544 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0583 0.7305 0.6813
Loa Loa (eye worm) hypothetical protein 0.0762 1 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0583 0.7305 1
Leishmania major C-8 sterol isomerase-like protein 0.0762 1 1
Plasmodium vivax thioredoxin reductase, putative 0.0583 0.7305 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0202 0.1544 0.1544
Loa Loa (eye worm) thioredoxin reductase 0.0583 0.7305 0.5212
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0202 0.1544 0.5
Trypanosoma brucei trypanothione reductase 0.0583 0.7305 0.7305
Plasmodium falciparum glutathione reductase 0.0583 0.7305 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0202 0.1544 0.1544
Trichomonas vaginalis mercuric reductase, putative 0.0202 0.1544 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0202 0.1544 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0202 0.1544 0.5
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0202 0.1544 0.0875

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 127 nM Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase ChEMBL. 10937734
IC50 (binding) = 127 nM Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase ChEMBL. 10937734
IC50 (binding) = 253 nM Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase ChEMBL. 10937734
IC50 (binding) = 253 nM Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase ChEMBL. 10937734
IC90 (binding) = 11 nM Inhibitory concentration for 90% inhibition of HIV-1 reverse transcriptase, whole cell based antiviral assay ChEMBL. 10937734
IC90 (binding) = 11 nM Inhibitory concentration for 90% inhibition of HIV-1 reverse transcriptase, whole cell based antiviral assay ChEMBL. 10937734
IC90 (binding) = 17 nM Inhibitory concentration for 90% inhibition of HIV-1 reverse transcriptase, whole cell based antiviral assay ChEMBL. 10937734
IC90 (binding) = 17 nM Inhibitory concentration for 90% inhibition of HIV-1 reverse transcriptase, whole cell based antiviral assay ChEMBL. 10937734

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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