Detailed information for compound 1386238

Basic information

Technical information
  • TDR Targets ID: 1386238
  • Name: [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5- methoxy-3-methyl-1-benzofuran-2-carboxylate
  • MW: 356.373 | Formula: C19H20N2O5
  • H donors: 1 H acceptors: 3 LogP: 3.04 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC1(CCCC1)NC(=O)COC(=O)c1oc2c(c1C)cc(cc2)OC
  • InChi: 1S/C19H20N2O5/c1-12-14-9-13(24-2)5-6-15(14)26-17(12)18(23)25-10-16(22)21-19(11-20)7-3-4-8-19/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,21,22)
  • InChiKey: HTCSYGOXOAVFNM-UHFFFAOYSA-N  

Network

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Synonyms

  • [2-[(1-cyanocyclopentyl)amino]-2-oxo-ethyl] 5-methoxy-3-methyl-benzofuran-2-carboxylate
  • 5-methoxy-3-methyl-2-benzofurancarboxylic acid [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] ester
  • 5-methoxy-3-methyl-benzofuran-2-carboxylic acid [2-[(1-cyanocyclopentyl)amino]-2-keto-ethyl] ester
  • [2-[(1-cyanocyclopentyl)amino]-2-oxo-ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
  • ZINC07737223
  • T5476288

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521

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
Leishmania major DNA polymerase eta, putative 0.0054 0.5416 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.5416 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.5416 1
Schistosoma mansoni DNA polymerase eta 0.0054 0.5416 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0 0.5
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.2586 0.5
Giardia lamblia DINP protein human, muc B family 0.0023 0 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.2586 0.4775
Mycobacterium ulcerans DNA polymerase IV 0.0023 0 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.5416 1
Leishmania major DNA polymerase eta, putative 0.0038 0.2586 0.4775
Echinococcus multilocularis dna polymerase eta 0.0054 0.5416 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.5416 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0 0.5
Echinococcus granulosus dna polymerase eta 0.0054 0.5416 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 35.324 um PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)] ChEMBL. No reference
EC50 (functional) > 150 um PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)] ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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