Detailed information for compound 220238

Basic information

Technical information
  • TDR Targets ID: 220238
  • Name: 5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-propa n-2-ylphenoxy]pentyl]-3-methyl-1,2-oxazole
  • MW: 356.459 | Formula: C21H28N2O3
  • H donors: 0 H acceptors: 1 LogP: 4.47 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1noc(c1)CCCCCOc1ccc(cc1C(C)C)C1=NCCO1
  • InChi: 1S/C21H28N2O3/c1-15(2)19-14-17(21-22-10-12-25-21)8-9-20(19)24-11-6-4-5-7-18-13-16(3)23-26-18/h8-9,13-15H,4-7,10-12H2,1-3H3
  • InChiKey: APTWZLHUHMDJPS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[5-[4-(4,5-dihydrooxazol-2-yl)-2-isopropyl-phenoxy]pentyl]-3-methyl-isoxazole
  • 5-[5-[4-(4,5-dihydrooxazol-2-yl)-2-isopropylphenoxy]pentyl]-3-methylisoxazole
  • 5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-propan-2-yl-phenoxy]pentyl]-3-methyl-1,2-oxazole
  • 5-[5-[2-isopropyl-4-(2-oxazolin-2-yl)phenoxy]pentyl]-3-methyl-isoxazole
  • 105639-08-5
  • AIDS-190921
  • AIDS190921
  • Isoxazole, 5-[5-[4-(4,5-dihydro-2-oxazolyl)-2-(1-methylethyl)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
Loa Loa (eye worm) dihydrofolate reductase 0.1866 1 1
Chlamydia trachomatis dihydrofolate reductase 0.1866 1 0.5
Schistosoma mansoni patched 1 0.046 0.199 0.199
Echinococcus multilocularis Niemann Pick C1 protein 0.046 0.199 0.199
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.1118 0.5741 0.8215
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.1118 0.5741 0.5741
Schistosoma mansoni hypothetical protein 0.02 0.0503 0.0503
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.046 0.199 0.199
Brugia malayi CHE-14 protein 0.046 0.199 0.199
Echinococcus granulosus sterol regulatory element binding protein 0.046 0.199 0.199
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1337 0.6988 1
Echinococcus multilocularis thymidylate synthase 0.0434 0.1842 0.1842
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1118 0.5741 0.8215
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1118 0.5741 0.8215
Loa Loa (eye worm) hypothetical protein 0.1118 0.5741 0.5741
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0434 0.1842 0.1842
Echinococcus granulosus thymidylate synthase 0.0434 0.1842 0.1842
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0525 0.2357 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1866 1 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.1118 0.5741 0.5741
Entamoeba histolytica serine/threonine protein kinase, putative 0.0111 0 0.5
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.1118 0.5741 0.5741
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1337 0.6988 1
Schistosoma mansoni hypothetical protein 0.02 0.0503 0.0503
Echinococcus multilocularis protein patched 0.046 0.199 0.199
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.1118 0.5741 0.5741
Echinococcus multilocularis geminin 0.02 0.0503 0.0503
Echinococcus granulosus geminin 0.02 0.0503 0.0503
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0525 0.2357 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0207 0.0544 0.0779
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0434 0.1842 0.1373
Trichomonas vaginalis conserved hypothetical protein 0.046 0.199 0.8446
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1866 1 1
Echinococcus granulosus Niemann Pick C1 protein 0.046 0.199 0.199
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1337 0.6988 1
Echinococcus granulosus Protein patched homolog 1 0.046 0.199 0.199
Onchocerca volvulus 0.0434 0.1842 1
Echinococcus granulosus dihydrofolate reductase 0.1866 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1337 0.6988 0.5
Schistosoma mansoni dihydrofolate reductase 0.1866 1 1
Brugia malayi hypothetical protein 0.0207 0.0544 0.0544
Trichomonas vaginalis conserved hypothetical protein 0.0207 0.0544 0.2308
Brugia malayi Dihydrofolate reductase 0.1866 1 1
Brugia malayi thymidylate synthase 0.0434 0.1842 0.1842
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0525 0.2357 1
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
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.1118 0.5741 0.8215
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.1118 0.5741 0.4779
Echinococcus multilocularis sterol regulatory element binding protein 0.046 0.199 0.199
Echinococcus multilocularis dihydrofolate reductase 0.1866 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1866 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1337 0.6988 0.5
Schistosoma mansoni niemann-pick C1 (NPC1) 0.046 0.199 0.199
Loa Loa (eye worm) hypothetical protein 0.046 0.199 0.199
Echinococcus multilocularis protein dispatched 1 0.046 0.199 0.199
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0525 0.2357 1

Activities

Activity type Activity value Assay description Source Reference
Mean MIC (functional) > 50 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 ChEMBL. 3027340
MIC (functional) = 0.2 uM Antiviral activity determined by ability to inhibit the HRV-2( human rhinovirus type -2) virus by plaque reduction assay in vitro 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) = 2.2 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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