Detailed information for compound 220152

Basic information

Technical information
  • TDR Targets ID: 220152
  • Name: 5-[5-[2-tert-butyl-4-(4,5-dihydro-1,3-oxazol- 2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
  • MW: 370.485 | Formula: C22H30N2O3
  • H donors: 0 H acceptors: 1 LogP: 5.01 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1noc(c1)CCCCCOc1ccc(cc1C(C)(C)C)C1=NCCO1
  • InChi: 1S/C22H30N2O3/c1-16-14-18(27-24-16)8-6-5-7-12-25-20-10-9-17(21-23-11-13-26-21)15-19(20)22(2,3)4/h9-10,14-15H,5-8,11-13H2,1-4H3
  • InChiKey: SLOLPUCHQAUMGG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[5-[2-tert-butyl-4-(4,5-dihydrooxazol-2-yl)phenoxy]pentyl]-3-methyl-isoxazole
  • 5-[5-[2-tert-butyl-4-(4,5-dihydrooxazol-2-yl)phenoxy]pentyl]-3-methylisoxazole
  • 5-[5-[2-tert-butyl-4-(2-oxazolin-2-yl)phenoxy]pentyl]-3-methyl-isoxazole
  • 105639-09-6
  • AIDS-190922
  • AIDS190922
  • Isoxazole, 5-[5-[4-(4,5-dihydro-2-oxazolyl)-2-(1,1-dimethylethyl)phenoxy]pentyl]-3-methyl-

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
Brugia malayi hypothetical protein 0.0207 0.0544 0.0544
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0434 0.1842 0.1842
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0525 0.2357 1
Echinococcus granulosus Niemann Pick C1 protein 0.046 0.199 0.199
Loa Loa (eye worm) hypothetical protein 0.046 0.199 0.199
Echinococcus multilocularis sterol regulatory element binding protein 0.046 0.199 0.199
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1337 0.6988 0.5
Brugia malayi CHE-14 protein 0.046 0.199 0.199
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1118 0.5741 0.8215
Echinococcus granulosus dihydrofolate reductase 0.1866 1 1
Trichomonas vaginalis conserved hypothetical protein 0.046 0.199 0.8446
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.1118 0.5741 0.4779
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1118 0.5741 0.8215
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0525 0.2357 1
Echinococcus granulosus geminin 0.02 0.0503 0.0503
Loa Loa (eye worm) dihydrofolate reductase 0.1866 1 1
Echinococcus granulosus sterol regulatory element binding protein 0.046 0.199 0.199
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1866 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1866 1 1
Schistosoma mansoni patched 1 0.046 0.199 0.199
Entamoeba histolytica serine/threonine protein kinase, putative 0.0111 0 0.5
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.1118 0.5741 0.5741
Schistosoma mansoni hypothetical protein 0.02 0.0503 0.0503
Echinococcus granulosus Protein patched homolog 1 0.046 0.199 0.199
Echinococcus granulosus thymidylate synthase 0.0434 0.1842 0.1842
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.1118 0.5741 0.8215
Schistosoma mansoni niemann-pick C1 (NPC1) 0.046 0.199 0.199
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.1118 0.5741 0.5741
Echinococcus multilocularis protein patched 0.046 0.199 0.199
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1337 0.6988 1
Brugia malayi Dihydrofolate reductase 0.1866 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1337 0.6988 1
Schistosoma mansoni hypothetical protein 0.02 0.0503 0.0503
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0207 0.0544 0.0779
Echinococcus multilocularis protein dispatched 1 0.046 0.199 0.199
Echinococcus multilocularis dihydrofolate reductase 0.1866 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0434 0.1842 0.1373
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1337 0.6988 0.5
Loa Loa (eye worm) thymidylate synthase 0.0434 0.1842 0.1842
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1866 1 1
Echinococcus multilocularis geminin 0.02 0.0503 0.0503
Brugia malayi thymidylate synthase 0.0434 0.1842 0.1842
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.1118 0.5741 0.5741
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.1118 0.5741 0.8215
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1337 0.6988 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0525 0.2357 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0525 0.2357 1
Echinococcus multilocularis thymidylate synthase 0.0434 0.1842 0.1842
Schistosoma mansoni dihydrofolate reductase 0.1866 1 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.1118 0.5741 0.5741
Loa Loa (eye worm) hypothetical protein 0.1118 0.5741 0.5741
Echinococcus multilocularis Niemann Pick C1 protein 0.046 0.199 0.199
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.046 0.199 0.199
Chlamydia trachomatis dihydrofolate reductase 0.1866 1 0.5
Onchocerca volvulus 0.0434 0.1842 1
Trichomonas vaginalis conserved hypothetical protein 0.0207 0.0544 0.2308
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1337 0.6988 1

Activities

Activity type Activity value Assay description Source Reference
Mean MIC (functional) 0 uM Mean of MIC's was determined for the five types of virus like HRV-2, HRV-1A,HRV-22,HRV-41 and HRV-50 ; ND is no data ChEMBL. 3027340
MIC (functional) 0 uM Antirhinovirus activity was determined by the ability to inhibit the HRV-2( human rhinovirus type -2) virus by plaque reduction assay in vitro ; IA is inactive ChEMBL. 3027340
MIC80 (functional) 0 uM Antirhinovirus activity was determined by the ability to inhibit the HRV-2 virus growth by 80% ; ND is no data ChEMBL. 3027340
MTL (functional) = 8.4 uM Antirhinovirus activity was assessed and the maximum testable concentration that causes no apparent effects on the cell monolayers was determined against HRV-2 virus in vitro. ChEMBL. 3027340

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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