Detailed information for compound 216170

Basic information

Technical information
  • TDR Targets ID: 216170
  • Name: 3-[(7-chloro-1,3-benzoxazol-2-yl)methylamino] -5-ethyl-6-methyl-1H-pyridin-2-one
  • MW: 317.77 | Formula: C16H16ClN3O2
  • H donors: 2 H acceptors: 3 LogP: 4.01 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cc(NCc2nc3c(o2)c(Cl)ccc3)c(nc1C)O
  • InChi: 1S/C16H16ClN3O2/c1-3-10-7-13(16(21)19-9(10)2)18-8-14-20-12-6-4-5-11(17)15(12)22-14/h4-7,18H,3,8H2,1-2H3,(H,19,21)
  • InChiKey: WZKHNVLGIMDJSQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(7-chloro-1,3-benzoxazol-2-yl)methylamino]-5-ethyl-6-methyl-2-pyridone
  • 139548-35-9
  • 2(1H)-Pyridinone, 3-(((7-chloro-2-benzoxazolyl)methyl)amino)-5-ethyl-6-methyl-
  • AIDS004642
  • 2(1H)-Pyridinone, 3-[[(7-chloro-2-benzoxazolyl)methyl]amino]-5-ethyl-6-methyl-
  • 3-Aminopyridin-2(1H)-one analogue 36
  • AIDS-004642

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
Schistosoma mansoni hypothetical protein 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
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0311 0.2256 0.0946
Trypanosoma cruzi metacaspase, putative 0.0311 0.2256 0.5
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0311 0.2256 0.0946
Plasmodium vivax hypothetical protein, conserved 0.0311 0.2256 0.5
Echinococcus multilocularis apoptotic protease activating factor 1 0.0724 0.6674 0.6111
Trypanosoma brucei Metacaspase-4 0.0311 0.2256 1
Schistosoma mansoni caspase-3 (C14 family) 0.0311 0.2256 0.2256
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0311 0.2256 0.5
Echinococcus granulosus caspase 8 0.0311 0.2256 0.0946
Loa Loa (eye worm) hypothetical protein 0.1035 1 1
Schistosoma mansoni caspase-7 (C14 family) 0.0311 0.2256 0.2256
Trypanosoma brucei metacaspase MCA2 0.0311 0.2256 1
Trichomonas vaginalis conserved hypothetical protein 0.0311 0.2256 0.5
Leishmania major metacaspase, putative 0.0311 0.2256 0.5
Echinococcus multilocularis caspase 2 0.1035 1 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0311 0.2256 0.5
Schistosoma mansoni caspase-7 (C14 family) 0.1035 1 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0311 0.2256 0.5
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0311 0.2256 0.0946
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0311 0.2256 0.5
Trypanosoma cruzi metacaspase, putative 0.0311 0.2256 0.5
Echinococcus multilocularis caspase 0.0311 0.2256 0.0946
Onchocerca volvulus Cell death protein 3 homolog 0.1035 1 1
Brugia malayi hypothetical protein 0.0724 0.6674 0.6111
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0311 0.2256 0.5
Trypanosoma brucei metacaspase 0.0311 0.2256 1
Trypanosoma cruzi metacaspase, putative 0.0311 0.2256 0.5
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0311 0.2256 0.2256
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0311 0.2256 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0311 0.2256 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0311 0.2256 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0311 0.2256 0.5
Trypanosoma cruzi metacaspase 5, putative 0.0311 0.2256 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0311 0.2256 0.5
Loa Loa (eye worm) hypothetical protein 0.0724 0.6674 0.6111
Schistosoma mansoni fatty-acid amide hydrolase 0.0235 0.1448 0.1448
Schistosoma mansoni amidase 0.0235 0.1448 0.1448
Echinococcus granulosus caspase 0.0311 0.2256 0.0946
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0311 0.2256 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0311 0.2256 0.5
Plasmodium vivax metacaspase 1, putative 0.0311 0.2256 0.5
Loa Loa (eye worm) hypothetical protein 0.0311 0.2256 0.0946
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0311 0.2256 0.5
Plasmodium falciparum metacaspase 1 0.0311 0.2256 0.5
Trypanosoma brucei metacaspase MCA3 0.0311 0.2256 1
Echinococcus granulosus apoptotic protease activating factor 1 0.0724 0.6674 0.6111
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0311 0.2256 0.5
Echinococcus granulosus caspase 2 0.1035 1 1
Trypanosoma cruzi metacaspase, putative 0.0311 0.2256 0.5
Trypanosoma cruzi metacaspase 5, putative 0.0311 0.2256 0.5
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0311 0.2256 0.5
Schistosoma mansoni hypothetical protein 0.0724 0.6674 0.6674
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0311 0.2256 0.5
Trypanosoma brucei metacaspase 5, putative 0.0311 0.2256 1
Plasmodium falciparum metacaspase-like protein 0.0311 0.2256 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0311 0.2256 0.5
Echinococcus multilocularis caspase 8 0.0311 0.2256 0.0946

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.065 uM In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer ChEMBL. 1279173
IC50 (binding) = 0.065 uM In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer ChEMBL. 1279173

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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