Detailed information for compound 256120

Basic information

Technical information
  • TDR Targets ID: 256120
  • Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-[3-(dime thylamino)propylamino]-5-methyl-1,3-thiazol-4 -yl]ethoxy]phenyl]propanoic acid
  • MW: 586.744 | Formula: C33H38N4O4S
  • H donors: 3 H acceptors: 4 LogP: 5.21 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(CCCNc1sc(c(n1)CCOc1ccc(cc1)C[C@@H](C(=O)O)Nc1ccccc1C(=O)c1ccccc1)C)C
  • InChi: 1S/C33H38N4O4S/c1-23-28(36-33(42-23)34-19-9-20-37(2)3)18-21-41-26-16-14-24(15-17-26)22-30(32(39)40)35-29-13-8-7-12-27(29)31(38)25-10-5-4-6-11-25/h4-8,10-17,30,35H,9,18-22H2,1-3H3,(H,34,36)(H,39,40)/t30-/m0/s1
  • InChiKey: XYXWXGMETORNHJ-PMERELPUSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-[3-(dimethylamino)propylamino]-5-methyl-thiazol-4-yl]ethoxy]phenyl]propanoic acid
  • (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-[3-(dimethylamino)propylamino]-5-methyl-4-thiazolyl]ethoxy]phenyl]propanoic acid
  • (2S)-3-[4-[2-[2-[3-(dimethylamino)propylamino]-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid
  • (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-[3-(dimethylamino)propylamino]-5-methyl-thiazol-4-yl]ethoxy]phenyl]propionic acid
  • (2S)-2-[[2-(benzoyl)phenyl]amino]-3-[4-[2-[2-(3-dimethylaminopropylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
  • (2S)-2-[[2-(benzoyl)phenyl]amino]-3-[4-[2-[2-(3-dimethylaminopropylamino)-5-methyl-thiazol-4-yl]ethoxy]phenyl]propanoic acid
  • (2S)-3-[4-[2-[2-(3-dimethylaminopropylamino)-5-methyl-4-thiazolyl]ethoxy]phenyl]-2-[[2-(oxo-phenylmethyl)phenyl]amino]propanoic acid
  • (2S)-2-[[2-(benzoyl)phenyl]amino]-3-[4-[2-[2-(3-dimethylaminopropylamino)-5-methyl-thiazol-4-yl]ethoxy]phenyl]propionic acid
  • (2S)-3-[4-[2-[2-(3-dimethylaminopropylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]-2-[(2-phenylcarbonylphenyl)amino]propanoic 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

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
Echinococcus multilocularis thymidine phosphorylase 0.2009 1 0.5
Mycobacterium ulcerans thymidine phosphorylase 0.2009 1 1
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0567 0.0886 0.5
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.2009 1 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0427 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = -6.14 Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma ChEMBL. 9836621
EC50 (functional) = -5.52 Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma ChEMBL. 9836621
EC50 (functional) < -5 In vitro transactivation of Peroxisome proliferator activated receptor alpha. ChEMBL. 9836621
Ki (binding) = -7.91 Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma ChEMBL. 9836621
Ki (binding) < -5.52 Tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activated receptor alpha ChEMBL. 9836621
Log EC50 (functional) < 5 In vitro transactivation of Peroxisome proliferator activated receptor alpha. ChEMBL. 9836621
Log EC50 (functional) = 5.52 Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma ChEMBL. 9836621
Log EC50 (functional) = 6.14 Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma ChEMBL. 9836621
Log Ki (binding) < 5.52 Tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activated receptor alpha ChEMBL. 9836621
Log Ki (binding) = 7.91 Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma ChEMBL. 9836621

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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