Detailed information for compound 371245

Basic information

Technical information
  • TDR Targets ID: 371245
  • Name: 5-[(E)-1-(3-methoxy-7-methyl-1,2-benzoxazol-5 -yl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl] -2,7-dimethyl-1,2-benzoxazol-3-one
  • MW: 463.483 | Formula: C25H25N3O6
  • H donors: 0 H acceptors: 3 LogP: 4.6 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1noc2c1cc(cc2C)/C(=C\CCN1CCOC1=O)/c1cc(C)c2c(c1)c(=O)n(o2)C
  • InChi: 1S/C25H25N3O6/c1-14-10-16(12-19-21(14)33-26-23(19)31-4)18(6-5-7-28-8-9-32-25(28)30)17-11-15(2)22-20(13-17)24(29)27(3)34-22/h6,10-13H,5,7-9H2,1-4H3/b18-6+
  • InChiKey: ALAINYAPRRKJAS-NGYBGAFCSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[(E)-1-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)-4-(2-oxooxazolidin-3-yl)but-1-enyl]-2,7-dimethyl-1,2-benzoxazol-3-one
  • 5-[(E)-1-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)-4-(2-oxo-3-oxazolidinyl)but-1-enyl]-2,7-dimethyl-1,2-benzoxazol-3-one
  • 5-[(E)-4-(2-ketooxazolidin-3-yl)-1-(3-methoxy-7-methyl-indoxazen-5-yl)but-1-enyl]-2,7-dimethyl-indoxazen-3-one
  • 1,2-Benzisoxazol-3(2H)-one, 5-[(1E)-1-(3-methoxy-7-methyl-1,2-benzisoxazol-5-yl)-4-(2-oxo-3-oxazolidinyl)-1-butenyl]-2,7-dimethyl-
  • AIDS-411964
  • AIDS411964

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
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
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
Brugia malayi thymidylate synthase 0.0346 0.2621 0.2621
Giardia lamblia Ribonuclease H 0.0027 0.0009 0.5
Trypanosoma brucei ribonuclease H1 0.0027 0.0009 0.0012
Leishmania major ribonuclease H1, putative 0.0027 0.0009 0.0012
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.091 0.7237 1
Echinococcus granulosus thymidylate synthase 0.0346 0.2621 0.2614
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0029 0.0027 0.0038
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1247 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0029 0.0027 0.0038
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0346 0.2621 0.2614
Echinococcus multilocularis dihydrofolate reductase 0.1247 1 1
Schistosoma mansoni dihydrofolate reductase 0.1247 1 1
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0027 0.0038
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.091 0.7237 1
Trypanosoma cruzi ribonuclease H1, putative 0.0027 0.0009 0.0012
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0074 0.0074
Loa Loa (eye worm) dihydrofolate reductase 0.1247 1 1
Onchocerca volvulus 0.0346 0.2621 1
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0027 0.0038
Trypanosoma brucei unspecified product 0.0029 0.0027 0.0038
Loa Loa (eye worm) hypothetical protein 0.0051 0.0205 0.0205
Trypanosoma brucei RNA helicase, putative 0.01 0.0609 0.0842
Loa Loa (eye worm) thymidylate synthase 0.0346 0.2621 0.2621
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0165 0.1137 0.1571
Treponema pallidum ribonuclease H (rnhA) 0.0027 0.0009 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0205 0.0205
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1247 1 1
Trypanosoma cruzi ribonuclease H1, putative 0.0027 0.0009 0.0012
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0205 0.0205
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.091 0.7237 1
Toxoplasma gondii ribonuclease HI protein 0.0027 0.0009 0.0012
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0346 0.2621 0.1674
Schistosoma mansoni hypothetical protein 0.0035 0.0074 0.0065
Brugia malayi hypothetical protein 0.0165 0.1137 0.1137
Brugia malayi RNase H family protein 0.0027 0.0009 0.0009
Trichomonas vaginalis conserved hypothetical protein 0.0165 0.1137 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1247 1 1
Echinococcus multilocularis thymidylate synthase 0.0346 0.2621 0.2614
Schistosoma mansoni hypothetical protein 0.01 0.0609 0.0601
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.091 0.7237 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0205 0.0205
Brugia malayi RNase H family protein 0.0027 0.0009 0.0009
Brugia malayi Dihydrofolate reductase 0.1247 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.091 0.7237 1
Brugia malayi RNase H family protein 0.0027 0.0009 0.0009
Echinococcus granulosus dihydrofolate reductase 0.1247 1 1
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0027 0.0009 0.5
Chlamydia trachomatis dihydrofolate reductase 0.1247 1 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.091 0.7237 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0074 0.0074

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 1.12 uM Cytotoxicity against mock-infected MT4 cells ChEMBL. 16913721
CC50 (functional) = 1.12 uM Cytotoxicity against mock-infected MT4 cells ChEMBL. 16913721
CC50 (functional) = 1.54 uM Cytotoxicity against mock-infected CEM-SS cells ChEMBL. 16913721
CC50 (functional) = 1.54 uM Cytotoxicity against mock-infected CEM-SS cells ChEMBL. 16913721
EC50 (functional) > 1.12 uM Antiviral activity against HIV2 ROD in MT4 cells by MTT assay ChEMBL. 16913721
EC50 (functional) > 1.12 uM Antiviral activity against HIV1 3B in MT4 cells by MTT assay ChEMBL. 16913721
EC50 (functional) > 9.91 uM Antiviral activity against HIV1 RF in CEM-SS cells by MTS cytoprotection assay ChEMBL. 16913721
IC50 (functional) = 7.6 uM Inhibition of recombiant HIV1 reverse transcriptase measured as inhibition of incorporation of [32P]GTP in rCDG primer ChEMBL. 16913721
IC50 (functional) = 7.6 uM Inhibition of recombiant HIV1 reverse transcriptase measured as inhibition of incorporation of [32P]GTP in rCDG primer ChEMBL. 16913721
T1/2 (ADMET) > 1440 min Half life in rat plasma ChEMBL. 16913721

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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