Detailed information for compound 842611

Basic information

Technical information
  • TDR Targets ID: 842611
  • Name: 3-[1-(2-methoxyethyl)-5-thiophen-2-ylpyrrol-2 -yl]propanoic acid
  • MW: 279.355 | Formula: C14H17NO3S
  • H donors: 1 H acceptors: 2 LogP: 1.62 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCn1c(CCC(=O)O)ccc1c1cccs1
  • InChi: 1S/C14H17NO3S/c1-18-9-8-15-11(5-7-14(16)17)4-6-12(15)13-3-2-10-19-13/h2-4,6,10H,5,7-9H2,1H3,(H,16,17)
  • InChiKey: OUPWMGCRMSJGAJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[1-(2-methoxyethyl)-5-(2-thienyl)pyrrol-2-yl]propanoic acid
  • 3-[1-(2-methoxyethyl)-5-(2-thienyl)-2-pyrrolyl]propanoic acid
  • 3-[1-(2-methoxyethyl)-5-(2-thienyl)pyrrol-2-yl]propionic acid
  • 3-[1-(2-methoxyethyl)-5-thiophen-2-yl-pyrrol-2-yl]propanoic acid
  • MLS000676312
  • SMR000300699
  • STK275964
  • 3-[1-(2-methoxyethyl)-5-(2-thienyl)-1H-pyrrol-2-yl]propanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Schistosoma mansoni Thioredoxin glutathione reductase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 521 aa 21.5 %
Neospora caninum glutathione reductase, putative Thioredoxin glutathione reductase   598 aa 532 aa 34.6 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin glutathione reductase   598 aa 513 aa 25.0 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin glutathione reductase   598 aa 512 aa 28.3 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin glutathione reductase   598 aa 555 aa 33.5 %
Neospora caninum hypothetical protein Thioredoxin glutathione reductase   598 aa 485 aa 30.5 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 518 aa 22.0 %
Onchocerca volvulus Thioredoxin glutathione reductase   598 aa 533 aa 50.8 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 538 aa 25.3 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin glutathione reductase   598 aa 537 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0211 0.1374 0.1374
Loa Loa (eye worm) hypothetical protein 0.0211 0.1374 0.1374
Echinococcus granulosus BC026374 protein S09 family 0.0211 0.1374 0.137
Schistosoma mansoni acetylcholinesterase 0.0211 0.1374 0.0587
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.0486 0.3539
Onchocerca volvulus 0.0211 0.1374 0.5
Loa Loa (eye worm) hypothetical protein 0.0211 0.1374 0.1374
Echinococcus granulosus neuroligin 0.0211 0.1374 0.137
Echinococcus multilocularis sodium channel protein 0.0085 0.0329 0.0324
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.0583 0.4242
Schistosoma mansoni gliotactin 0.0211 0.1374 0.0587
Echinococcus multilocularis acetylcholinesterase 0.1249 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0211 0.1374 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0211 0.1374 0.0587
Echinococcus multilocularis BC026374 protein (S09 family) 0.0211 0.1374 0.137
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0085 0.0329 0.0324
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0211 0.1374 0.0587
Echinococcus granulosus carboxylesterase 5A 0.1249 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0211 0.1374 0.0587
Loa Loa (eye worm) carboxylesterase 0.0211 0.1374 0.1374
Plasmodium vivax glutathione reductase, putative 0.0046 0 0.5
Plasmodium falciparum thioredoxin reductase 0.0046 0 0.5
Brugia malayi Carboxylesterase family protein 0.0211 0.1374 0.1374
Plasmodium vivax thioredoxin reductase, putative 0.0046 0 0.5
Echinococcus granulosus acetylcholinesterase 0.1249 1 1
Loa Loa (eye worm) hypothetical protein 0.0211 0.1374 0.1374
Echinococcus granulosus sodium channel protein 0.0085 0.0329 0.0324
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.0486 0.3539
Trypanosoma brucei trypanothione reductase 0.0046 0 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0211 0.1374 0.0587
Plasmodium falciparum glutathione reductase 0.0046 0 0.5
Brugia malayi Carboxylesterase family protein 0.0211 0.1374 0.1374
Onchocerca volvulus 0.0211 0.1374 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0211 0.1374 0.1374
Mycobacterium tuberculosis Probable reductase 0.0104 0.0486 0.3539
Echinococcus granulosus para nitrobenzyl esterase 0.0211 0.1374 0.137
Loa Loa (eye worm) hypothetical protein 0.1249 1 1
Loa Loa (eye worm) hypothetical protein 0.1249 1 1
Loa Loa (eye worm) carboxylesterase 0.0211 0.1374 0.1374
Echinococcus multilocularis neuroligin 0.0211 0.1374 0.137
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0085 0.0329 1
Toxoplasma gondii thioredoxin reductase 0.0046 0 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.0486 0.3539
Loa Loa (eye worm) carboxylesterase 0.1249 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0211 0.1374 0.137
Mycobacterium ulcerans carboxylesterase, LipT 0.0211 0.1374 0.5
Onchocerca volvulus 0.0211 0.1374 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0211 0.1374 0.137
Echinococcus multilocularis acetylcholinesterase 0.1249 1 1
Onchocerca volvulus 0.0211 0.1374 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0211 0.1374 1
Echinococcus granulosus acetylcholinesterase 0.1249 1 1
Onchocerca volvulus 0.0211 0.1374 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0211 0.1374 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0211 0.1374 0.137
Loa Loa (eye worm) hypothetical protein 0.0211 0.1374 0.1374
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.0583 0.4242
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0211 0.1374 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.0583 1
Brugia malayi hypothetical protein 0.0211 0.1374 0.1374
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0211 0.1374 0.0587
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.0486 0.3539
Trichomonas vaginalis spcc417.12 protein, putative 0.0211 0.1374 0.5
Brugia malayi Carboxylesterase family protein 0.0211 0.1374 0.1374
Brugia malayi Carboxylesterase family protein 0.0211 0.1374 0.1374
Loa Loa (eye worm) hypothetical protein 0.0211 0.1374 0.1374
Loa Loa (eye worm) acetylcholinesterase 1 0.1249 1 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.0486 0.3539
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1249 1 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.0583 0.4242
Echinococcus multilocularis carboxylesterase 5A 0.1249 1 1
Brugia malayi Carboxylesterase family protein 0.1249 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.8584 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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