Detailed information for compound 413425

Basic information

Technical information
  • TDR Targets ID: 413425
  • Name: 2-[4-[3-[[(1S)-1-(carboxymethyl)-2,3-dihydro- 1H-inden-5-yl]oxy]propoxy]-3-methoxyphenyl]-4 -methyl-1,3-thiazole-5-carboxylic acid
  • MW: 497.56 | Formula: C26H27NO7S
  • H donors: 2 H acceptors: 5 LogP: 4.97 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O)c1sc(c(n1)C)C(=O)O
  • InChi: 1S/C26H27NO7S/c1-15-24(26(30)31)35-25(27-15)18-6-9-21(22(13-18)32-2)34-11-3-10-33-19-7-8-20-16(12-19)4-5-17(20)14-23(28)29/h6-9,12-13,17H,3-5,10-11,14H2,1-2H3,(H,28,29)(H,30,31)/t17-/m0/s1
  • InChiKey: CEQIFVNZZJWOTJ-KRWDZBQOSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-[3-[(1S)-1-(carboxymethyl)indan-5-yl]oxypropoxy]-3-methoxy-phenyl]-4-methyl-thiazole-5-carboxylic acid
  • 2-[4-[3-[[(1S)-1-(carboxymethyl)-5-indanyl]oxy]propoxy]-3-methoxyphenyl]-4-methyl-5-thiazolecarboxylic acid
  • 2-[4-[3-[[(1S)-1-(carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propoxy]-3-methoxy-phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus peroxisome proliferator activated receptor gamma Starlite/ChEMBL References
Homo sapiens peroxisome proliferator-activated receptor alpha 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 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
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 alpha 468 aa 397 aa 25.4 %
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor delta 441 aa 369 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0092 0.1052 0.1875
Toxoplasma gondii NADPH-glutathione reductase 0.0092 0.1052 0.1875
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0092 0.1052 0.1662
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0092 0.1052 0.1875
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0092 0.1052 0.1662
Plasmodium vivax thioredoxin reductase, putative 0.0265 0.5609 1
Plasmodium falciparum thioredoxin reductase 0.0092 0.1052 0.1875
Brugia malayi Thioredoxin reductase 0.0265 0.5609 1
Plasmodium falciparum glutathione reductase 0.0265 0.5609 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0092 0.1052 0.1052
Giardia lamblia NADH oxidase lateral transfer candidate 0.0092 0.1052 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0169 0.3068 0.547
Loa Loa (eye worm) hypothetical protein 0.0169 0.3068 0.547
Loa Loa (eye worm) hypothetical protein 0.0064 0.0326 0.0581
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0092 0.1052 0.1875
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0092 0.1052 0.1875
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0092 0.1052 0.1875
Brugia malayi amine oxidase, flavin-containing family protein 0.0064 0.0326 0.0581
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0293 0.6329 1
Loa Loa (eye worm) glutathione reductase 0.0265 0.5609 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0068 0.041 0.0731
Treponema pallidum NADH oxidase 0.0092 0.1052 0.5
Loa Loa (eye worm) hypothetical protein 0.0169 0.3068 0.547
Echinococcus granulosus thioredoxin glutathione reductase 0.0265 0.5609 1
Plasmodium falciparum thioredoxin reductase 0.0265 0.5609 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0265 0.5609 0.8863
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0345 0.7694 1
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0092 0.1052 0.1875
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0092 0.1052 0.1875
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0092 0.1052 0.1875
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0092 0.1052 0.1875
Brugia malayi glutathione reductase 0.0265 0.5609 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0169 0.3068 0.547
Trypanosoma cruzi trypanothione reductase, putative 0.0092 0.1052 0.1875
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0169 0.3068 0.3068
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0092 0.1052 0.1367
Plasmodium vivax glutathione reductase, putative 0.0265 0.5609 1
Onchocerca volvulus 0.0181 0.3394 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0265 0.5609 1
Trypanosoma brucei trypanothione reductase 0.0265 0.5609 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0092 0.1052 0.1875
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0092 0.1052 0.1875
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0092 0.1052 0.1875
Echinococcus multilocularis thioredoxin glutathione reductase 0.0265 0.5609 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0092 0.1052 0.1875
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0092 0.1052 1
Trichomonas vaginalis mercuric reductase, putative 0.0092 0.1052 0.5
Brugia malayi SWIRM domain containing protein 0.0181 0.3394 0.6051
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0345 0.7694 1
Trichomonas vaginalis glutathione reductase, putative 0.0092 0.1052 0.5
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0092 0.1052 0.1875
Loa Loa (eye worm) hypothetical protein 0.0181 0.3394 0.6051
Mycobacterium tuberculosis Probable oxidoreductase 0.0092 0.1052 0.1662
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0092 0.1052 0.1875
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0092 0.1052 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0092 0.1052 0.1662
Plasmodium falciparum glutathione reductase 0.0092 0.1052 0.1875
Toxoplasma gondii thioredoxin reductase 0.0265 0.5609 1
Leishmania major trypanothione reductase 0.0265 0.5609 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0092 0.1052 0.1875
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0068 0.041 0.0731
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0092 0.1052 0.1875
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0092 0.1052 0.1875
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0092 0.1052 0.5
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0092 0.1052 0.1367
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0092 0.1052 0.1875
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0092 0.1052 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0092 0.1052 0.1367
Loa Loa (eye worm) thioredoxin reductase 0.0265 0.5609 1
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0092 0.1052 0.1875

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 1.4471 Agonist activity at GST-tagged Homo sapiens (human) PPARdelta ligand binding domain after 2 hr by FRET assay ChEMBL. No reference
EC50 (binding) = 3 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) = 4 Agonist activity at GST-tagged Homo sapiens (human) PPARalpha ligand binding domain after 2 hr by FRET assay ChEMBL. No reference
EC50 (functional) = 28 nM Agonist activity at human PPAR delta by FRET assay ChEMBL. 17274610
EC50 (functional) = 28 nM Agonist activity at human PPAR delta by FRET assay ChEMBL. 17274610
EC50 (functional) = 1000 nM Agonist activity at PPAR gamma in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA ChEMBL. 17274610
EC50 (functional) = 1000 nM Agonist activity at PPAR gamma in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA ChEMBL. 17274610
EC50 (functional) = 10000 nM Agonist activity at human PPAR alpha by FRET assay ChEMBL. 17274610
EC50 (functional) = 10000 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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