Detailed information for compound 285073

Basic information

Technical information
  • TDR Targets ID: 285073
  • Name: 3-[4-[2-(benzo[b][1,5]benzothiazepin-6-ylamin o)ethoxy]phenyl]-2-ethoxypropanoic acid
  • MW: 462.561 | Formula: C26H26N2O4S
  • H donors: 2 H acceptors: 2 LogP: 4.76 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(C(=O)O)Cc1ccc(cc1)OCCNC1=Nc2ccccc2Sc2c1cccc2
  • InChi: 1S/C26H26N2O4S/c1-2-31-22(26(29)30)17-18-11-13-19(14-12-18)32-16-15-27-25-20-7-3-5-9-23(20)33-24-10-6-4-8-21(24)28-25/h3-14,22H,2,15-17H2,1H3,(H,27,28)(H,29,30)
  • InChiKey: HVDSIJKSGFPIAE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[4-[2-(benzo[b][1,5]benzothiazepin-6-ylamino)ethoxy]phenyl]-2-ethoxy-propanoic acid
  • 3-[4-[2-(6-benzo[b][1,5]benzothiazepinylamino)ethoxy]phenyl]-2-ethoxypropanoic acid
  • 3-[4-[2-(benzo[b][1,5]benzothiazepin-6-ylamino)ethoxy]phenyl]-2-ethoxy-propionic acid

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR008946,Nuclear receptor, ligand-binding,domain-containing Get druggable targets OG5_137778 All targets in OG5_137778
Schistosoma japonicum ko:K08701 nuclear receptor, subfamily 1, invertebrate, putative 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 alpha 468 aa 397 aa 25.4 %
Echinococcus granulosus ecdysone induced protein 78C peroxisome proliferator-activated receptor gamma 477 aa 447 aa 28.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0034 0.0149 0.0077
Schistosoma mansoni hypothetical protein 0.011 0.2035 0.1976
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0399 0.0404
Leishmania major mitochondrial DNA polymerase beta 0.0305 0.6856 0.8264
Entamoeba histolytica hypothetical protein 0.011 0.2035 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0305 0.6856 0.8336
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0144 0.2874 0.3227
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0251 0.5524 0.6746
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.3602 0.0461
Leishmania major NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0357 0.8153 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0126 0.2431 0.2918
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.5524 0.4489
Entamoeba histolytica hypothetical protein 0.011 0.2035 0.5
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase I subunit F 0.0357 0.8153 0.5
Echinococcus granulosus tar DNA binding protein 0.0126 0.2431 0.2918
Onchocerca volvulus 0.0031 0.0073 0.0182
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.3602 0.0461
Loa Loa (eye worm) NADH-ubiquinone oxidoreductase 51 kDa subunit 0.0357 0.8153 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0544 0.0583
Treponema pallidum nitrogen fixation protein (rnfC) 0.008 0.127 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.5524 0.4489
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.068 0.075
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0251 0.5524 0.6746
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.5524 0.4489
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F) 0.0357 0.8153 1
Mycobacterium ulcerans NADH dehydrogenase I subunit F 0.0357 0.8153 1
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative 0.0357 0.8153 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0031 0.0073 0.0182
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.011 0.2035 0.2428
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.068 0.075
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0031 0.0073 0.0182
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0357 0.8153 1
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial 0.0357 0.8153 1
Onchocerca volvulus Bile acid receptor homolog 0.0031 0.0073 0.0182
Loa Loa (eye worm) RNA binding protein 0.0126 0.2431 0.2918
Brugia malayi TAR-binding protein 0.0126 0.2431 0.2918
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.5524 0.4489
Entamoeba histolytica hypothetical protein 0.011 0.2035 0.5
Loa Loa (eye worm) TAR-binding protein 0.0126 0.2431 0.2918
Schistosoma mansoni tar DNA-binding protein 0.0126 0.2431 0.2375
Onchocerca volvulus NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog 0.0191 0.4044 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0052 0.0592 0.0298
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0399 0.0328
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0149 0.0094
Schistosoma mansoni tar DNA-binding protein 0.0126 0.2431 0.2375
Brugia malayi RNA recognition motif domain containing protein 0.0126 0.2431 0.2918
Brugia malayi NADH-ubiquinone oxidoreductase 51 kDa subunit, mitochondrial precursor 0.0357 0.8153 1
Schistosoma mansoni transcription factor LCR-F1 0.011 0.2035 0.1976
Brugia malayi RNA binding protein 0.0126 0.2431 0.2918
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0056 0.068 0.075
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.5524 0.4489
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0357 0.8153 0.8139
Loa Loa (eye worm) hypothetical protein 0.0034 0.0149 0.0094
Brugia malayi hypothetical protein 0.011 0.2035 0.2428
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0144 0.2874 0.2936
Mycobacterium ulcerans membrane protein ComEA 0.008 0.127 0.079
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0399 0.0404
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.011 0.2035 0.2428
Onchocerca volvulus Glucosylceramidase homolog 0.0165 0.3382 0.8365
Echinococcus granulosus NADH dehydrogenase ubiquinone flavoprotein 1 0.0357 0.8153 1
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0357 0.8153 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0399 0.0404
Mycobacterium tuberculosis Conserved hypothetical protein 0.008 0.127 0.079
Echinococcus multilocularis NADH dehydrogenase (ubiquinone) flavoprotein 1 0.0357 0.8153 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0305 0.6856 0.8336
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0399 0.0328
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0399 0.0404
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0399 0.0404
Mycobacterium ulcerans hypothetical protein 0.016 0.3278 0.3477
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0399 0.0404
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.5524 0.4489
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0399 0.0328
Echinococcus multilocularis tar DNA binding protein 0.0126 0.2431 0.2918
Toxoplasma gondii hypothetical protein 0.0049 0.0516 0.5
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.0587 0.0635
Schistosoma mansoni tar DNA-binding protein 0.0126 0.2431 0.2375
Entamoeba histolytica hypothetical protein 0.011 0.2035 0.5
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0056 0.068 0.0611
Mycobacterium tuberculosis Conserved hypothetical protein 0.016 0.3278 0.3477
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0144 0.2874 0.3227
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0544 0.0583
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0357 0.8153 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0544 0.0583
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0544 0.0583
Schistosoma mansoni tar DNA-binding protein 0.0126 0.2431 0.2375
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0305 0.6856 0.8336
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0357 0.8153 1
Schistosoma mansoni tar DNA-binding protein 0.0126 0.2431 0.2375

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 7.5 uM In vitro transactivation using receptor transactivation assay against hPPAR alpha ChEMBL. 11831892
EC50 (functional) = 7.5 uM In vitro transactivation using receptor transactivation assay against hPPAR alpha ChEMBL. 11831892
EC50 (functional) = 9.8 uM In vitro transactivation using receptor transactivation assay against hPPAR gamma ChEMBL. 11831892
EC50 (functional) = 9.8 uM In vitro transactivation using receptor transactivation assay against hPPAR gamma ChEMBL. 11831892
Max (functional) = 41.3 % Fold activation relative to maximum activation obtained with rosiglitazone ChEMBL. 11831892
Max (functional) = 41.3 % Fold activation relative to maximum activation obtained with rosiglitazone ChEMBL. 11831892
Max (functional) = 68 % Fold activation relative to maximum hPPAR alpha activation obtained with WY14643 ChEMBL. 11831892
Max (functional) = 68 % Fold activation relative to maximum hPPAR alpha activation obtained with WY14643 ChEMBL. 11831892

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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