Detailed information for compound 427444

Basic information

Technical information
  • TDR Targets ID: 427444
  • Name: tert-butyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benz oxazol-5-yl)-6-[4-methoxy-3-(methoxycarbamoyl )-5-methylphenyl]hex-5-enoate
  • MW: 524.605 | Formula: C29H36N2O7
  • H donors: 1 H acceptors: 3 LogP: 5.3 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CONC(=O)c1cc(cc(c1OC)C)/C(=C\CCCC(=O)OC(C)(C)C)/c1cc(C)c2c(c1)n(C)c(=O)o2
  • InChi: 1S/C29H36N2O7/c1-17-13-19(15-22(25(17)35-7)27(33)30-36-8)21(11-9-10-12-24(32)38-29(3,4)5)20-14-18(2)26-23(16-20)31(6)28(34)37-26/h11,13-16H,9-10,12H2,1-8H3,(H,30,33)/b21-11+
  • InChiKey: UFXGNPYICJHKOU-SRZZPIQSSA-N  


Substructure search Similarity search

Network

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Synonyms

  • tert-butyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[4-methoxy-3-(methoxycarbamoyl)-5-methyl-phenyl]hex-5-enoate
  • (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[4-methoxy-3-[(methoxyamino)-oxomethyl]-5-methylphenyl]-5-hexenoic acid tert-butyl ester
  • (E)-6-(2-keto-3,7-dimethyl-1,3-benzoxazol-5-yl)-6-[4-methoxy-3-(methoxycarbamoyl)-5-methyl-phenyl]hex-5-enoic acid tert-butyl ester
  • (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[4-methoxy-3-[(methoxyamino)-oxomethyl]-5-methylphenyl]hex-5-enoic acid tert-butyl ester

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni subfamily M14A unassigned peptidase (M14 family) 0.0332 1 1
Loa Loa (eye worm) hypothetical protein 0.0275 0.7928 1
Onchocerca volvulus Subfamily M14A unassigned peptidase homolog 0.0332 1 1
Onchocerca volvulus 0.0332 1 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0057 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0057 0 0.5
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14 0.0057 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0057 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0057 0 0.5
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0057 0 0.5
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0057 0 0.5
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0057 0 0.5
Trypanosoma brucei metallo-peptidase, Clan MC, Family M14, putative 0.0057 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0057 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0057 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0057 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0057 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0057 0 0.5
Onchocerca volvulus 0.0332 1 1
Brugia malayi Zinc carboxypeptidase family protein 0.0057 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0057 0 0.5
Toxoplasma gondii zinc carboxypeptidase superfamily protein 0.0057 0 0.5
Echinococcus multilocularis subfamily M14A unassigned peptidase 0.0332 1 1
Trypanosoma cruzi zinc carboxypeptidase, putative 0.0057 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0057 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0057 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0057 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0057 0 0.5
Onchocerca volvulus 0.0332 1 1
Toxoplasma gondii zinc carboxypeptidase superfamily protein 0.0057 0 0.5
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0057 0 0.5
Trypanosoma cruzi Carboxypeptidase-like protein 0.0057 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0057 0 0.5
Toxoplasma gondii flagellar/basal body protein 0.0057 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0057 0 0.5
Brugia malayi Carboxypeptidase A2 precursor 0.0057 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0057 0 0.5
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14, putative 0.0057 0 0.5
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14, putative 0.0057 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0057 0 0.5
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0057 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0057 0 0.5
Onchocerca volvulus 0.0332 1 1
Toxoplasma gondii zinc carboxypeptidase, putative 0.0057 0 0.5
Trypanosoma brucei Carboxypeptidase-like protein 0.0057 0 0.5
Trypanosoma brucei metallo-peptidase, Clan MC, Family M14, putative 0.0057 0 0.5
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0057 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Antiviral activity against HIV1 RF in CEM-SS cells by XTT assay ChEMBL. 17579385
Activity (functional) 0 Antiviral activity against HIV1 3B in MT4 cells by MTT assay ChEMBL. 17579385
Activity (functional) 0 Antiviral activity against HIV2 ROD in MT4 cells by MTT assay ChEMBL. 17579385
CC50 (ADMET) = 5.2 uM Cytotoxicity against mock-infected CEM-SS cells ChEMBL. 17579385
CC50 (ADMET) = 5.2 uM Cytotoxicity against mock-infected CEM-SS cells ChEMBL. 17579385
CC50 (ADMET) = 16.8 uM Cytotoxicity against mock-infected MT4 cells ChEMBL. 17579385
CC50 (ADMET) = 16.8 uM Cytotoxicity against mock-infected MT4 cells ChEMBL. 17579385
IC50 (binding) > 100 uM Inhibition of HIV1 recombinant reverse transcriptase ChEMBL. 17579385
IC50 (binding) > 100 uM Inhibition of HIV1 recombinant reverse transcriptase ChEMBL. 17579385
t1/2 (ADMET) 0 Metabolic stability in rat plasma ChEMBL. 17579385

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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