Detailed information for compound 1322979

Basic information

Technical information
  • TDR Targets ID: 1322979
  • Name: 2-(2-{2-[4-(Furan-2-carbonyl)-piperazin-1-yl] -2-oxo-ethylsulfanyl}-benzoimidazol-1-yl)-1-p yrrolidin-1-yl-ethanone
  • MW: 481.567 | Formula: C24H27N5O4S
  • H donors: 0 H acceptors: 4 LogP: 2.26 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)CSc1nc2c(n1CC(=O)N1CCCC1)cccc2
  • InChi: 1S/C24H27N5O4S/c30-21(26-9-3-4-10-26)16-29-19-7-2-1-6-18(19)25-24(29)34-17-22(31)27-11-13-28(14-12-27)23(32)20-8-5-15-33-20/h1-2,5-8,15H,3-4,9-14,16-17H2
  • InChiKey: BSXDCWHGQWANFK-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[2-[2-(4-furan-2-ylcarbonylpiperazin-1-yl)-2-oxo-ethyl]sulfanylbenzimidazol-1-yl]-1-pyrrolidin-1-yl-ethanone
  • 2-[2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-pyrrolidin-1-ylethanone
  • 2-[2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-ethyl]sulfanylbenzimidazol-1-yl]-1-pyrrolidin-1-yl-ethanone
  • 2-[2-[[2-[4-(2-furyl-oxomethyl)-1-piperazinyl]-2-oxoethyl]thio]-1-benzimidazolyl]-1-1-pyrrolidinylethanone
  • 2-[2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-keto-ethyl]thio]benzimidazol-1-yl]-1-pyrrolidin-1-yl-ethanone
  • ASN 08733119
  • MLS000030088
  • SMR000008487

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0197 0.0499 1
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.1787 1 0.5
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.0197 0.0499 0.5
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0197 0.0499 1
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0197 0.0499 1
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0197 0.0499 0.5
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.1787 1 0.5
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.0197 0.0499 1
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.1787 1 0.5
Onchocerca volvulus 0.0197 0.0499 1
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0197 0.0499 0.5
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0197 0.0499 0.5
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.1787 1 0.5
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0197 0.0499 0.5
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0197 0.0499 0.5
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.1787 1 1
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0197 0.0499 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.0499 1
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.0197 0.0499 0.5
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.0197 0.0499 0.5
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0197 0.0499 0.5
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.0197 0.0499 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.5733 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 37.933 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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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