Detailed information for compound 306241

Basic information

Technical information
  • TDR Targets ID: 306241
  • Name: 3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-1H-p yridin-2-one
  • MW: 268.31 | Formula: C16H16N2O2
  • H donors: 1 H acceptors: 3 LogP: 3.72 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cnc(c(c1)CCc1nc2c(o1)cccc2)O
  • InChi: 1S/C16H16N2O2/c1-2-11-9-12(16(19)17-10-11)7-8-15-18-13-5-3-4-6-14(13)20-15/h3-6,9-10H,2,7-8H2,1H3,(H,17,19)
  • InChiKey: GYMVKFBOCODOGD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-2-pyridone
  • 2-Pyridinone derivative 55
  • 3-[2-(Benzoxazol-2-yl)ethyl]-5-ethylpyridin-2(1H)-one
  • AIDS-005207
  • AIDS005207

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
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
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
Trichomonas vaginalis adenosylhomocysteinase, putative 0.1219 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0449 0.354 0.2566
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0106 0.0106
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0632 0.5075 0.5072
Echinococcus granulosus dihydrofolate reductase 0.0183 0.1311 0.1311
Loa Loa (eye worm) dihydrofolate reductase 0.0183 0.1311 0.1305
Echinococcus multilocularis adenosylhomocysteinase 0.1219 1 1
Schistosoma mansoni hypothetical protein 0.0185 0.133 0.133
Echinococcus granulosus geminin 0.0185 0.133 0.133
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0449 0.354 0.354
Onchocerca volvulus 0.0449 0.354 1
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.1219 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0196 0.0196
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0214 0.1567 0.1567
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.1219 1 1
Loa Loa (eye worm) adenosylhomocysteinase 0.1219 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0029 0.0019 0.0019
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0632 0.5075 0.5075
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0196 0.0196
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0196 0.0196
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0632 0.5075 0.5075
Echinococcus granulosus adenosylhomocysteinase 0.1219 1 1
Schistosoma mansoni hypothetical protein 0.0185 0.133 0.133
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0196 0.0188
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0029 0.0019 0.0019
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.1219 1 1
Treponema pallidum ribonuclease H (rnhA) 0.0027 0 0.5
Schistosoma mansoni hypothetical protein 0.01 0.0615 0.0615
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0449 0.354 0.2566
Leishmania major S-adenosylhomocysteine hydrolase 0.1219 1 1
Brugia malayi hypothetical protein 0.0028 0.0007 0.0007
Echinococcus granulosus thymidylate synthase 0.0449 0.354 0.354
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0007 0.0007
Plasmodium falciparum adenosylhomocysteinase 0.1219 1 1
Trypanosoma brucei RNA helicase, putative 0.01 0.0615 0.0615
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0106 0.0106
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.1219 1 1
Brugia malayi hypothetical protein 0.0214 0.1567 0.1567
Brugia malayi hypothetical protein 0.0039 0.0106 0.0106
Loa Loa (eye worm) thymidylate synthase 0.0449 0.354 0.3536
Giardia lamblia Ribonuclease H 0.0027 0 0.5
Trypanosoma brucei unspecified product 0.0029 0.0019 0.0019
Schistosoma mansoni adenosylhomocysteinase 0.0754 0.6103 0.6103
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0027 0 0.5
Schistosoma mansoni adenosylhomocysteinase 0.0754 0.6103 0.6103
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0632 0.5075 0.5072
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0196 0.0196
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0019 0.0019
Echinococcus multilocularis geminin 0.0185 0.133 0.133
Chlamydia trachomatis dihydrofolate reductase 0.0183 0.1311 0.5
Toxoplasma gondii adenosylhomocysteinase, putative 0.1219 1 1
Mycobacterium tuberculosis Hypothetical protein 0.0214 0.1567 0.0294
Brugia malayi dihydrofolate reductase family protein 0.0183 0.1311 0.1311
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.1219 1 1
Echinococcus multilocularis dihydrofolate reductase 0.0183 0.1311 0.1311
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0196 0.0196
Schistosoma mansoni adenosylhomocysteinase 0.0754 0.6103 0.6103
Schistosoma mansoni adenosylhomocysteinase 0.1219 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0632 0.5075 0.5075
Trichomonas vaginalis adenosylhomocysteinase, putative 0.1219 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0632 0.5075 0.5075
Brugia malayi thymidylate synthase 0.0449 0.354 0.354
Echinococcus multilocularis thymidylate synthase 0.0449 0.354 0.354
Brugia malayi Dihydrofolate reductase 0.0183 0.1311 0.1311
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0196 0.0196
Trichomonas vaginalis conserved hypothetical protein 0.0214 0.1567 0.1567
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0106 0.0106
Mycobacterium ulcerans thymidylate synthase 0.0449 0.354 0.2566
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.1219 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.013 0.0871 0.0864
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0007 0.0007
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0196 0.0196
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0007 0.0007
Schistosoma mansoni hypothetical protein 0.0039 0.0106 0.0106
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.1219 1 1
Leishmania major hypothetical protein, conserved 0.0028 0.0007 0.0007
Schistosoma mansoni dihydrofolate reductase 0.0183 0.1311 0.1311
Schistosoma mansoni adenosylhomocysteinase 0.0754 0.6103 0.6103
Loa Loa (eye worm) MH2 domain-containing protein 0.013 0.0871 0.0864
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0019 0.0019
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0383 0.2986 0.2986
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0007 0.0007
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0196 0.0196
Entamoeba histolytica adenosylhomocysteinase, putative 0.1219 1 1
Brugia malayi MH2 domain containing protein 0.013 0.0871 0.0871
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.1219 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.177 uM Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template) ChEMBL. 7683054
IC50 (binding) = 0.177 uM Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template) ChEMBL. 7683054

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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