Detailed information for compound 1466653

Basic information

Technical information
  • TDR Targets ID: 1466653
  • Name: 2-[[3-[2-[2-(2,4-dichlorophenyl)-5-propan-2-y l-1,3-oxazol-4-yl]ethyl]-5-methyl-1,2-benzoxa zol-6-yl]oxy]acetic acid
  • MW: 489.348 | Formula: C24H22Cl2N2O5
  • H donors: 1 H acceptors: 4 LogP: 6.42 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)COc1cc2onc(c2cc1C)CCc1nc(oc1C(C)C)c1ccc(cc1Cl)Cl
  • InChi: 1S/C24H22Cl2N2O5/c1-12(2)23-19(27-24(32-23)15-5-4-14(25)9-17(15)26)7-6-18-16-8-13(3)20(31-11-22(29)30)10-21(16)33-28-18/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,29,30)
  • InChiKey: JDTVEJCQPMSSOE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[3-[2-[2-(2,4-dichlorophenyl)-5-isopropyl-oxazol-4-yl]ethyl]-5-methyl-1,2-benzoxazol-6-yl]oxy]acetic acid
  • 2-[[3-[2-[2-(2,4-dichlorophenyl)-5-isopropyl-4-oxazolyl]ethyl]-5-methyl-1,2-benzoxazol-6-yl]oxy]acetic acid
  • 2-[3-[2-[2-(2,4-dichlorophenyl)-5-isopropyl-oxazol-4-yl]ethyl]-5-methyl-indoxazen-6-yl]oxyacetic acid
  • 2-[[3-[2-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]ethyl]-5-methyl-1,2-benzoxazol-6-yl]oxy]ethanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens peroxisome proliferator-activated receptor alpha Starlite/ChEMBL References
Homo sapiens peroxisome proliferator-activated receptor gamma Starlite/ChEMBL References
Homo sapiens peroxisome proliferator-activated receptor delta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K08701 nuclear receptor, subfamily 1, invertebrate, putative Get druggable targets OG5_137778 All targets in OG5_137778
Schistosoma japonicum IPR008946,Nuclear receptor, ligand-binding,domain-containing Get druggable targets OG5_137778 All targets in OG5_137778
Schistosoma mansoni nuclear hormone receptor superfamily protein-related Get druggable targets OG5_137778 All targets in OG5_137778
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor delta 441 aa 369 aa 24.7 %
Echinococcus granulosus ecdysone induced protein 78C peroxisome proliferator-activated receptor gamma 477 aa 447 aa 28.2 %
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor alpha 468 aa 397 aa 25.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0035 0.0007 0.0147
Entamoeba histolytica serine/threonine protein kinase, putative 0.0098 0.0254 0.8581
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0108 0.0294 0.6073
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0015 0.0506
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0015 0.0095
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0108 0.0294 0.1877
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.0108 0.0294 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.0294 0.6073
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.2583 1 0.5
Brugia malayi hypothetical protein 0.0037 0.0015 0.0307
Loa Loa (eye worm) hypothetical protein 0.0157 0.0484 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0432 0.1565 1
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.2583 1 0.5
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.0108 0.0294 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0007 0.0045
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0108 0.0294 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0015 0.0506
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0108 0.0294 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0071 0.1475
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0098 0.0254 0.5255
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.0254 0.8308
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.0254 0.8308
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.0108 0.0294 0.5
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0982 0.3719 0.5
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0982 0.3719 0.5
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.0108 0.0294 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0071 0.1475
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0007 0.0147
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.0254 0.8308
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.0254 0.8308
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0071 0.1475
Brugia malayi serine/threonine-protein kinase plk-2 0.0098 0.0254 0.5255
Schistosoma mansoni hypothetical protein 0.0037 0.0015 0.0095
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0108 0.0294 1
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0108 0.0294 1
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.0254 0.8308
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0108 0.0294 0.1877
Loa Loa (eye worm) CAMK/CAMKL/PASK protein kinase 0.0045 0.0045 0.0933
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0098 0.0254 0.8653
Onchocerca volvulus Serine\/threonine kinase homolog 0.0098 0.0254 0.5255
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.0254 0.8308
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0098 0.0254 0.8653
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0108 0.0294 1
Onchocerca volvulus 0.0045 0.0045 0.0933
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.0254 0.8308
Onchocerca volvulus 0.0157 0.0484 1
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.2583 1 1
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0108 0.0294 1
Onchocerca volvulus 0.0108 0.0294 0.6073
Loa Loa (eye worm) hypothetical protein 0.0052 0.0071 0.1475
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0108 0.0294 0.5
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.0108 0.0294 1
Schistosoma mansoni serine/threonine protein kinase 0.0098 0.0254 0.1624
Brugia malayi hypothetical protein 0.0157 0.0484 1
Schistosoma mansoni kinase 0.005 0.0065 0.0416

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.0045 uM Transactivation of full length human PPARdelta expressed in african green monkey CV1 cells by luciferase reporter gene assay ChEMBL. 21112784
EC50 (binding) = 0.025 uM Transactivation of Gal4-fused human PPARdelta DNA binding domain expressed in african green monkey CV1 cells by luciferase reporter gene assay ChEMBL. 21112784
EC50 (functional) = 0.025 uM Agonist activity at human PPARdelta-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay ChEMBL. 21515063
EC50 (binding) > 10 uM Transactivation of Gal4-fused human PPARalpha DNA binding domain expressed in african green monkey CV1 cells by luciferase reporter gene assay ChEMBL. 21112784
EC50 (binding) = 10 uM Transactivation of full length human PPARgamma expressed in african green monkey CV1 cells by luciferase reporter gene assay ChEMBL. 21112784
EC50 (binding) = 10 uM Transactivation of full length human PPARalpha expressed in african green monkey CV1 cells by luciferase reporter gene assay ChEMBL. 21112784
EC50 (binding) > 10 uM Transactivation of Gal4-fused human PPARgamma DNA binding domain expressed in african green monkey CV1 cells by luciferase reporter gene assay ChEMBL. 21112784
EC50 (functional) > 10 uM Agonist activity at human PPARalpha-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay ChEMBL. 21515063
EC50 (functional) > 10 uM Agonist activity at human PPARgamma-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay ChEMBL. 21515063

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

2 literature references were collected for this gene.

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