Detailed information for compound 438052

Basic information

Technical information
  • TDR Targets ID: 438052
  • Name: 3-[[4-[[5-tert-butyl-3-(2,6-dichlorophenyl)-1 ,2-oxazol-4-yl]methoxy]-2-chlorobenzoyl]amino ]benzoic acid
  • MW: 573.852 | Formula: C28H23Cl3N2O5
  • H donors: 2 H acceptors: 4 LogP: 7.45 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1ccc(cc1Cl)OCc1c(noc1C(C)(C)C)c1c(Cl)cccc1Cl)Nc1cccc(c1)C(=O)O
  • InChi: 1S/C28H23Cl3N2O5/c1-28(2,3)25-19(24(33-38-25)23-20(29)8-5-9-21(23)30)14-37-17-10-11-18(22(31)13-17)26(34)32-16-7-4-6-15(12-16)27(35)36/h4-13H,14H2,1-3H3,(H,32,34)(H,35,36)
  • InChiKey: ZQFCMJUELRQQFZ-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-[[4-[[5-tert-butyl-3-(2,6-dichlorophenyl)isoxazol-4-yl]methoxy]-2-chloro-benzoyl]amino]benzoic acid
  • 3-[[[4-[[5-tert-butyl-3-(2,6-dichlorophenyl)-4-isoxazolyl]methoxy]-2-chlorophenyl]-oxomethyl]amino]benzoic acid
  • 3-[[4-[[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-chloro-phenyl]carbonylamino]benzoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 1, group H, member 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus ecdysone induced protein 78C nuclear receptor subfamily 1, group H, member 4 476 aa 402 aa 28.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.019 0.1457 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Brugia malayi hypothetical protein 0.0215 0.1815 0.579
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0159 0.1003 0.3199
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0558 0.6779 0.6779
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0159 0.1003 0.3199
Brugia malayi hydrolase, alpha/beta fold family protein 0.0245 0.225 0.7178
Trichomonas vaginalis PIKK family atypical protein kinase 0.019 0.1457 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.078 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0159 0.1003 0.1003
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Echinococcus granulosus sodium channel protein 0.0558 0.6779 0.6779
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0132 0.0621 0.198
Loa Loa (eye worm) hypothetical protein 0.0215 0.1815 0.3103
Trypanosoma cruzi target of rapamycin kinase 3 0.0159 0.1003 0.3199
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0306 0.3134 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0159 0.1003 0.6526
Loa Loa (eye worm) hypothetical protein 0.0215 0.1815 0.3103
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0121 0.0455 0.4536
Brugia malayi Animal haem peroxidase family protein 0.0215 0.1815 0.579
Toxoplasma gondii FATC domain-containing protein 0.0132 0.0621 0.5528
Trypanosoma cruzi hypothetical protein, conserved 0.0266 0.2551 0.8139
Loa Loa (eye worm) hypothetical protein 0.0215 0.1815 0.3103
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0159 0.1003 0.3199
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0102 0.0178 0.0568
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0121 0.0455 0.3121
Loa Loa (eye worm) animal heme peroxidase 0.0215 0.1815 0.3103
Brugia malayi Animal haem peroxidase family protein 0.0215 0.1815 0.579
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Loa Loa (eye worm) hypothetical protein 0.0215 0.1815 0.3103
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0306 0.3134 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0132 0.0621 0.198
Trichomonas vaginalis PIKK family atypical protein kinase 0.0132 0.0621 0.4258
Loa Loa (eye worm) hypothetical protein 0.0215 0.1815 0.3103
Loa Loa (eye worm) animal heme peroxidase 0.0215 0.1815 0.3103
Brugia malayi Animal haem peroxidase family protein 0.0215 0.1815 0.579
Trichomonas vaginalis conserved hypothetical protein 0.01 0.0148 0.1017
Loa Loa (eye worm) phosphatidylinositol 3 0.0159 0.1003 0.1715
Brugia malayi Animal haem peroxidase family protein 0.0215 0.1815 0.579
Loa Loa (eye worm) hypothetical protein 0.0215 0.1815 0.3103
Toxoplasma gondii target of rapamycin (TOR), putative 0.0159 0.1003 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Entamoeba histolytica hypothetical protein 0.0132 0.0621 0.6189
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0159 0.1003 0.6526
Loa Loa (eye worm) phosphatidylinositol 3 0.019 0.1457 0.2492
Loa Loa (eye worm) hypothetical protein 0.0215 0.1815 0.3103
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0306 0.3134 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0306 0.3134 1
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0306 0.3134 0.3134
Onchocerca volvulus Epoxide hydrolase 1 homolog 0.0493 0.5847 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0159 0.1003 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Loa Loa (eye worm) animal heme peroxidase 0.0215 0.1815 0.3103
Loa Loa (eye worm) hypothetical protein 0.01 0.0148 0.0253
Giardia lamblia GTOR 0.0159 0.1003 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0215 0.1815 0.3103
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0159 0.1003 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Loa Loa (eye worm) hypothetical protein 0.0215 0.1815 0.3103
Echinococcus multilocularis peroxidasin 0.0215 0.1815 0.1815
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Loa Loa (eye worm) hypothetical protein 0.0215 0.1815 0.3103
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Brugia malayi Peroxidasin 0.0215 0.1815 0.579
Loa Loa (eye worm) blistered cuticle protein 3 0.0215 0.1815 0.3103
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0159 0.1003 0.1003
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0159 0.1003 1
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0132 0.0621 0.198
Loa Loa (eye worm) hypothetical protein 0.0215 0.1815 0.3103
Brugia malayi Animal haem peroxidase family protein 0.0215 0.1815 0.579
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0558 0.6779 1
Echinococcus granulosus serine protein kinase ATM 0.0132 0.0621 0.0621
Loa Loa (eye worm) hypothetical protein 0.0215 0.1815 0.3103
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0132 0.0621 0.3608
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Leishmania major hypothetical protein, conserved 0.0296 0.2994 0.3446
Leishmania major phosphatidylinositol 3-related kinase, putative 0.019 0.1457 0.0787
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Echinococcus granulosus peroxidasin 0.0215 0.1815 0.1815
Loa Loa (eye worm) hypothetical protein 0.0215 0.1815 0.3103
Loa Loa (eye worm) hypothetical protein 0.0215 0.1815 0.3103
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Loa Loa (eye worm) hypothetical protein 0.0215 0.1815 0.3103
Brugia malayi Blistered cuticle protein 3 0.0215 0.1815 0.579
Schistosoma mansoni peroxidasin 0.0215 0.1815 0.579
Echinococcus multilocularis sodium channel protein 0.0558 0.6779 0.6779
Schistosoma mansoni peroxidasin 0.0215 0.1815 0.579
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0306 0.3134 0.3134
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.1003 0.6879
Loa Loa (eye worm) hypothetical protein 0.0102 0.0178 0.0305
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0159 0.1003 1
Echinococcus multilocularis serine protein kinase ATM 0.0132 0.0621 0.0621
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0159 0.1003 0.3199
Loa Loa (eye worm) hydrolase 0.0493 0.5847 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.01 0.0148 0.1017

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of FXR in HEK293 cells in presence of CDCA at 100 uM by GAL4 transactivation activity ChEMBL. 17292610
Activity (binding) 0 Inhibition of FXR in HEK293 cells in presence of CDCA at 100 uM by GAL4 transactivation activity ChEMBL. 17292610
EC50 (functional) = 1.3 uM Agonistic activity at FXR in HEK293 cells by GAL4 transactivation activity ChEMBL. 17292610
EC50 (functional) = 1.3 uM Agonistic activity at FXR in HEK293 cells by GAL4 transactivation activity ChEMBL. 17292610

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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