Detailed information for compound 1393104

Basic information

Technical information
  • TDR Targets ID: 1393104
  • Name: [2-(cyclopropylmethyl-propylamino)-2-oxoethyl ] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylat e
  • MW: 373.443 | Formula: C21H27NO5
  • H donors: 0 H acceptors: 2 LogP: 4.38 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(C(=O)COC(=O)c1oc2c(c1C)cc(cc2)OCC)CC1CC1
  • InChi: 1S/C21H27NO5/c1-4-10-22(12-15-6-7-15)19(23)13-26-21(24)20-14(3)17-11-16(25-5-2)8-9-18(17)27-20/h8-9,11,15H,4-7,10,12-13H2,1-3H3
  • InChiKey: YTCXETDMNFDHGD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(cyclopropylmethyl-propyl-amino)-2-oxo-ethyl] 5-ethoxy-3-methyl-benzofuran-2-carboxylate
  • 5-ethoxy-3-methyl-2-benzofurancarboxylic acid [2-(cyclopropylmethyl-propylamino)-2-oxoethyl] ester
  • 5-ethoxy-3-methyl-benzofuran-2-carboxylic acid [2-(cyclopropylmethyl-propyl-amino)-2-keto-ethyl] ester
  • [2-(cyclopropylmethyl-propyl-amino)-2-oxo-ethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
  • ZINC07780654
  • T5495100

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni DNAj homolog subfamily C member 0.0031 0.0025 0.0025
Schistosoma mansoni hypothetical protein 0.0226 0.121 0.121
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.0226 0.121 0.1227
Giardia lamblia Hypothetical protein 0.0226 0.121 0.1231
Trichomonas vaginalis fk506 binding protein, putative 0.0226 0.121 0.1231
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1642 0.9834 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1669 1 1
Trichomonas vaginalis fk506-binding protein, putative 0.0226 0.121 0.1231
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.1646 0.986 1
Echinococcus granulosus stress induced phosphoprotein 1 0.0031 0.0025 0.0025
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0226 0.121 0.1231
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0226 0.121 0.5
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.0226 0.121 0.1231
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0226 0.121 0.1231
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0226 0.121 0.5
Trichomonas vaginalis O-linked N-acetylglucosamine transferase, ogt, putative 0.0031 0.0025 0.0026
Trichomonas vaginalis fk506-binding protein, putative 0.0226 0.121 0.1231
Echinococcus granulosus FK506 binding protein 2 0.0226 0.121 0.121
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.1642 0.9834 0.9834
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative 0.0226 0.121 0.1231
Trypanosoma brucei FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0226 0.121 0.1231
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0226 0.121 0.5
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.1642 0.9834 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1642 0.9834 1
Loa Loa (eye worm) hypothetical protein 0.142 0.8484 0.8627
Onchocerca volvulus 0.023 0.1236 1
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0226 0.121 0.1231
Schistosoma mansoni DNAj homolog subfamily C member 0.0031 0.0025 0.0025
Trichomonas vaginalis conserved hypothetical protein 0.0226 0.121 0.1231
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0226 0.121 0.1231
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0226 0.121 0.1231
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.1642 0.9834 0.9834
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.1669 1 1
Echinococcus multilocularis fk506 binding protein 0.1642 0.9834 0.9834
Loa Loa (eye worm) FKBP5 protein 0.1642 0.9834 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1642 0.9834 1
Onchocerca volvulus 0.0226 0.121 0.979
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.0226 0.121 0.1227
Loa Loa (eye worm) hypothetical protein 0.0031 0.0025 0.0026
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.1642 0.9834 1
Loa Loa (eye worm) hypothetical protein 0.0226 0.121 0.1231
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1642 0.9834 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0226 0.121 0.1231
Loa Loa (eye worm) hypothetical protein 0.006 0.0201 0.0204
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0226 0.121 0.5
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.1642 0.9834 1
Schistosoma mansoni fk506 binding protein 0.0226 0.121 0.121
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.1443 0.8624 0.8624
Brugia malayi MH2 domain containing protein 0.0144 0.0712 0.0722
Schistosoma mansoni hypothetical protein 0.0041 0.0085 0.0085
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.0226 0.121 0.1227
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.1642 0.9834 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0712 0.0724
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1642 0.9834 1
Trypanosoma brucei TPR-repeat-containing chaperone protein DNAJ, putative 0.0031 0.0025 0.0026
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase, putative 0.0226 0.121 0.1231
Trichomonas vaginalis immunophilin, putative 0.1642 0.9834 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0226 0.121 0.1231
Trypanosoma brucei hypothetical protein, conserved 0.0226 0.121 0.1231
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.1642 0.9834 1
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.0226 0.121 0.1231
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0085 0.0086
Leishmania major peptidylprolyl isomerase-like protein 0.1642 0.9834 1
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0226 0.121 0.5
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0226 0.121 0.121
Schistosoma mansoni immunophilin 0.1443 0.8624 0.8624
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0712 0.0724
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.1642 0.9834 0.9974
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0226 0.121 0.5
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.1642 0.9834 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0085 0.0086
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1642 0.9834 1
Leishmania major fk506-binding protein 1-like protein 0.1642 0.9834 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0226 0.121 0.5
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0226 0.121 0.5
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0226 0.121 0.1231
Leishmania major stress-inducible protein STI1 homolog 0.0031 0.0025 0.0026
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0226 0.121 0.1231
Trypanosoma cruzi macrophage infectivity potentiator, precursor, putative 0.0226 0.121 0.1231
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0226 0.121 0.121
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0226 0.121 0.5
Schistosoma mansoni immunophilin 0.1669 1 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1443 0.8624 0.8624
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.1642 0.9834 1
Plasmodium vivax peptidyl-prolyl cis-trans isomerase, putative 0.0226 0.121 0.1231
Trichomonas vaginalis fk506-binding protein, putative 0.1642 0.9834 1
Schistosoma mansoni immunophilin 0.1669 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0201 0.0204
Echinococcus multilocularis stress induced phosphoprotein 1 0.0031 0.0025 0.0025
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0253 0.1376 0.1376
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0226 0.121 0.1231
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0201 0.0204
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0201 0.0204
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0226 0.121 0.1231
Trichomonas vaginalis conserved hypothetical protein 0.0226 0.121 0.1231
Leishmania major hypothetical protein, conserved 0.0031 0.0025 0.0026
Echinococcus multilocularis 0.0226 0.121 0.121
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1642 0.9834 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0226 0.121 0.121
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.1669 1 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.1642 0.9834 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0226 0.121 0.1231

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.5119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 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) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 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
Homo sapiens 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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