Detailed information for compound 414544

Basic information

Technical information
  • TDR Targets ID: 414544
  • Name: 2-[(1S)-5-[3-[4-(5-acetyl-4-methyl-1,3-thiazo l-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden- 1-yl]acetic acid
  • MW: 465.561 | Formula: C26H27NO5S
  • H donors: 1 H acceptors: 4 LogP: 5.15 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C[C@@H]1CCc2c1ccc(c2)OCCCOc1ccc(cc1)c1sc(c(n1)C)C(=O)C
  • InChi: 1S/C26H27NO5S/c1-16-25(17(2)28)33-26(27-16)18-6-8-21(9-7-18)31-12-3-13-32-22-10-11-23-19(14-22)4-5-20(23)15-24(29)30/h6-11,14,20H,3-5,12-13,15H2,1-2H3,(H,29,30)/t20-/m0/s1
  • InChiKey: DEVPNPBNEIOOMX-FQEVSTJZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(1S)-5-[3-[4-(5-acetyl-4-methyl-thiazol-2-yl)phenoxy]propoxy]indan-1-yl]acetic acid
  • 2-[(1S)-5-[3-[4-(5-acetyl-4-methyl-2-thiazolyl)phenoxy]propoxy]-1-indanyl]acetic acid
  • 2-[(1S)-5-[3-[4-(5-ethanoyl-4-methyl-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]ethanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens peroxisome proliferator-activated receptor alpha Starlite/ChEMBL References
Mus musculus 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 mansoni nuclear hormone receptor superfamily protein-related 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 japonicum ko:K08701 nuclear receptor, subfamily 1, invertebrate, putative 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 photoreceptor-specific nuclear receptor peroxisome proliferator activated receptor gamma 475 aa 395 aa 26.3 %
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor delta 441 aa 369 aa 24.7 %
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) prolyl oligopeptidase 0.3024 1 1
Trypanosoma brucei prolyl endopeptidase 0.0859 0.1647 0.251
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0859 0.1647 0.1647
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0529 0.0374 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.3024 1 1
Loa Loa (eye worm) hypothetical protein 0.101 0.2227 0.0799
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.1845 0.5448 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.1845 0.5448 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.1845 0.5448 0.5448
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.3024 1 1
Mycobacterium tuberculosis Probable peptidase 0.0529 0.0374 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.3024 1 1
Loa Loa (eye worm) hypothetical protein 0.0859 0.1647 0.0112
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.1582 0.4435 0.3337
Brugia malayi prolyl oligopeptidase family protein 0.1845 0.5448 0.455
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.1379 0.3651 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.1845 0.5448 0.455
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.1845 0.5448 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0859 0.1647 0.251
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0529 0.0374 1
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.1582 0.4435 0.3337
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.1845 0.5448 1
Brugia malayi hypothetical protein 0.101 0.2227 0.0694
Trypanosoma cruzi prolyl endopeptidase 0.0859 0.1647 0.251
Echinococcus multilocularis Dipeptidyl peptidase 9 0.1845 0.5448 0.455
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0529 0.0374 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.1845 0.5448 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0859 0.1647 0.1647
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.3024 1 1
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.1582 0.4435 0.4435

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.83885 Agonist activity at GST-tagged Homo sapiens (human) PPARdelta ligand binding domain after 2 hr by FRET assay ChEMBL. No reference
EC50 (binding) = 2.68 Agonist activity at Homo sapiens (human) PPARgamma expressed in mouse 3T3-L1 cells incubated for 2 days followed by compound wash out measured after 4 days by insulin receptor binding assay ChEMBL. No reference
EC50 (binding) = 3.4031 Agonist activity at GST-tagged Homo sapiens (human) PPARalpha ligand binding domain after 2 hr by FRET assay ChEMBL. No reference
EC50 (functional) = 6.9 nM Agonist activity at human PPAR delta by FRET assay ChEMBL. 17274610
EC50 (functional) = 6.9 nM Agonist activity at human PPAR delta by FRET assay ChEMBL. 17274610
EC50 (functional) = 480 nM Agonist activity at PPAR gamma in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA ChEMBL. 17274610
EC50 (functional) = 480 nM Agonist activity at PPAR gamma in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA ChEMBL. 17274610
EC50 (functional) = 2530 nM Agonist activity at human PPAR alpha by FRET assay ChEMBL. 17274610
EC50 (functional) = 2530 nM Agonist activity at human PPAR alpha by FRET assay ChEMBL. 17274610

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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