Detailed information for compound 1285329

Basic information

Technical information
  • TDR Targets ID: 1285329
  • Name: ethyl 2-(cyclopropanecarbonylamino)-5,5-dimet hyl-4,7-dihydrothieno[4,5-d]pyran-3-carboxyla te
  • MW: 323.407 | Formula: C16H21NO4S
  • H donors: 1 H acceptors: 2 LogP: 2.68 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(NC(=O)C2CC2)sc2c1CC(C)(C)OC2
  • InChi: 1S/C16H21NO4S/c1-4-20-15(19)12-10-7-16(2,3)21-8-11(10)22-14(12)17-13(18)9-5-6-9/h9H,4-8H2,1-3H3,(H,17,18)
  • InChiKey: CNLIQGBDBKNEHZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(cyclopropyl-oxomethyl)amino]-5,5-dimethyl-4,7-dihydrothieno[4,5-d]pyran-3-carboxylic acid ethyl ester
  • 2-(cyclopropanecarbonylamino)-5,5-dimethyl-4,7-dihydrothieno[4,5-d]pyran-3-carboxylic acid ethyl ester
  • ethyl 2-(cyclopropylcarbonylamino)-5,5-dimethyl-4,7-dihydrothieno[4,5-d]pyran-3-carboxylate
  • MLS000684148
  • SMR000295809
  • ethyl 2-[(cyclopropylcarbonyl)amino]-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate
  • ZINC00529319

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
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
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0667 1
Brugia malayi cytoplasmic intermediate filament protein 0.0015 0.0194 0.0268
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0017 0.0269 0.0372
Schistosoma mansoni hypothetical protein 0.0014 0.0167 0.0167
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0794 0.0811
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0017 0.0269 0.0372
Echinococcus granulosus survival motor neuron protein 1 0.0251 0.7238 0.7238
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0017 0.0269 0.0275
Brugia malayi hypothetical protein 0.0009 0.0029 0.004
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0667 0.8703
Echinococcus granulosus intermediate filament protein 0.0027 0.057 0.057
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0017 0.0269 0.0275
Schistosoma mansoni lamin 0.0027 0.057 0.057
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0667 0.8703
Loa Loa (eye worm) hypothetical protein 0.0017 0.0269 0.0275
Loa Loa (eye worm) hypothetical protein 0.0017 0.0269 0.0275
Echinococcus granulosus GTP binding nuclear protein Ran 0.0023 0.0451 0.0451
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0017 0.0269 0.0372
Mycobacterium leprae Conserved hypothetical protein 0.0195 0.5585 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0667 0.1704
Schistosoma mansoni hypothetical protein 0.0336 0.9793 0.9793
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.07 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0017 0.0269 0.0372
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0023 0.0451 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0017 0.0269 0.0269
Schistosoma mansoni importin beta-1 0.0032 0.07 0.07
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0017 0.0269 0.0269
Loa Loa (eye worm) intermediate filament protein 0.0027 0.057 0.0582
Loa Loa (eye worm) hypothetical protein 0.0009 0.0029 0.0029
Echinococcus multilocularis lamin dm0 0.0027 0.057 0.057
Echinococcus multilocularis FTZ F1 alpha 0.0017 0.0269 0.0269
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0017 0.0269 0.0275
Loa Loa (eye worm) hypothetical protein 0.0017 0.0269 0.0275
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0023 0.0451 0.0451
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0017 0.0269 0.0269
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0017 0.0269 0.0275
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0017 0.0269 0.0372
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0017 0.0269 0.0372
Brugia malayi Nuclear hormone receptor-like 1 0.0017 0.0269 0.0372
Brugia malayi hypothetical protein 0.0009 0.0029 0.004
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0017 0.0269 0.0372
Loa Loa (eye worm) hypothetical protein 0.0009 0.0029 0.0029
Onchocerca volvulus 0.0027 0.057 0.4438
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.008 0.008
Brugia malayi nuclear hormone receptor 0.0017 0.0269 0.0372
Schistosoma mansoni nuclear hormone receptor 0.0017 0.0269 0.0269
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0009 0.0029 0.0029
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0122 0.3386 0.3386
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0017 0.0269 0.0372
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0017 0.0269 0.0269
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0667 0.8703
Loa Loa (eye worm) hypothetical protein 0.0017 0.0269 0.0275
Onchocerca volvulus 0.0027 0.057 0.4438
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0023 0.0451 0.0461
Loa Loa (eye worm) steroid hormone receptor 0.0017 0.0269 0.0275
Brugia malayi Nuclear hormone receptor-like 1 0.0009 0.0029 0.004
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0122 0.3386 0.3386
Schistosoma mansoni survival motor neuron protein 0.0051 0.1285 0.1285
Brugia malayi hypothetical protein 0.0251 0.7238 1
Schistosoma mansoni lamin 0.0027 0.057 0.057
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.008 0.008
Loa Loa (eye worm) hypothetical protein 0.0017 0.0269 0.0275
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0667 0.8703
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0017 0.0269 0.0269
Echinococcus multilocularis lamin 0.0027 0.057 0.057
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0336 0.9793 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.0167 0.0167
Echinococcus multilocularis thyroid hormone receptor alpha 0.0139 0.3896 0.3896
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0017 0.0269 0.0269
Onchocerca volvulus 0.0017 0.0269 0.2095
Schistosoma mansoni hypothetical protein 0.0051 0.1285 0.1285
Onchocerca volvulus Protein ultraspiracle homolog 0.0017 0.0269 0.2095
Brugia malayi hypothetical protein 0.002 0.0346 0.0478
Trypanosoma cruzi importin beta-1 subunit, putative 0.0026 0.0522 0.3259
Mycobacterium ulcerans hypothetical protein 0.0195 0.5585 0.5
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0017 0.0017
Trichomonas vaginalis importin beta-1, putative 0.0026 0.0522 1
Brugia malayi Importin beta-1 subunit 0.0032 0.07 0.0966
Loa Loa (eye worm) hypothetical protein 0.0027 0.0555 0.0567
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.1285 0.1775
Schistosoma mansoni cpg binding protein 0.0037 0.0853 0.0853
Loa Loa (eye worm) histone methyltransferase 0.0011 0.008 0.0081
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0667 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0017 0.0269 0.0372
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0194 0.0198
Loa Loa (eye worm) hypothetical protein 0.003 0.0667 0.0681
Loa Loa (eye worm) hypothetical protein 0.0009 0.0029 0.0029
Echinococcus multilocularis ecdysone induced protein 78C 0.0017 0.0269 0.0269
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0017 0.0269 0.0269
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0017 0.0269 0.0269
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.057 0.0788
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0522 1
Echinococcus granulosus lamin 0.0027 0.057 0.057
Schistosoma mansoni coup transcription factor 0.0017 0.0269 0.0269
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0017 0.0269 0.0269
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0017 0.0269 0.0269
Loa Loa (eye worm) hypothetical protein 0.0009 0.0029 0.0029
Echinococcus granulosus cpg binding protein 0.0037 0.0853 0.0853
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0017 0.0269 0.0372
Brugia malayi Nuclear hormone receptor-like 1 0.0009 0.0029 0.004
Entamoeba histolytica hypothetical protein 0.0026 0.0522 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0269 0.0275
Echinococcus multilocularis importin subunit beta 1 0.0032 0.07 0.07
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0017 0.0017
Echinococcus granulosus ecdysone induced protein 78C 0.0017 0.0269 0.0269
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0017 0.0269 0.0269
Brugia malayi Steroid receptor seven-up type 2 0.0017 0.0269 0.0372
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0017 0.0269 0.0269
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0017 0.0269 0.0269
Brugia malayi ecdysteroid receptor 0.0017 0.0269 0.0372
Brugia malayi hypothetical protein 0.003 0.0667 0.0922
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0009 0.0029 0.0029
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.07 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1953 0.1953
Echinococcus multilocularis snurportin 1 0.0336 0.9793 0.9793
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0017 0.0269 0.0372
Brugia malayi photoreceptor-specific nuclear receptor 0.0017 0.0269 0.0372
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1719 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0017 0.0269 0.0269
Loa Loa (eye worm) hypothetical protein 0.0013 0.0151 0.0154
Schistosoma mansoni cpg binding protein 0.0035 0.0794 0.0794
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0017 0.0017
Toxoplasma gondii HEAT repeat-containing protein 0.0032 0.07 0.1958
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0017 0.0269 0.0269
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0017 0.0269 0.2095
Loa Loa (eye worm) hypothetical protein 0.0009 0.0029 0.0029
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0017 0.0269 0.0275
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0017 0.0269 0.0275
Brugia malayi nuclear receptor NHR-88 0.0017 0.0269 0.0372
Onchocerca volvulus 0.0035 0.0794 0.6177
Loa Loa (eye worm) hypothetical protein 0.0013 0.0136 0.0139
Schistosoma mansoni steroid hormone receptor ad4bp 0.0017 0.0269 0.0269
Schistosoma mansoni cpg binding protein 0.0037 0.0853 0.0853
Mycobacterium tuberculosis Conserved hypothetical protein 0.0195 0.5585 0.5
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0151 0.0151
Onchocerca volvulus Bile acid receptor homolog 0.0017 0.0269 0.2095
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0522 1
Echinococcus multilocularis cpg binding protein 0.0037 0.0853 0.0853
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0151 0.0151
Onchocerca volvulus 0.0051 0.1285 1
Leishmania major hypothetical protein, conserved 0.003 0.0667 1
Echinococcus multilocularis musashi 0.0027 0.057 0.057
Loa Loa (eye worm) hypothetical protein 0.0251 0.7238 0.7391
Loa Loa (eye worm) hypothetical protein 0.0017 0.0269 0.0275
Leishmania major importin beta-1 subunit, putative 0.0026 0.0522 0.3259
Schistosoma mansoni RAR-like nuclear receptor 0.0017 0.0269 0.0269
Schistosoma mansoni thyroid hormone receptor 0.0139 0.3896 0.3896
Loa Loa (eye worm) hypothetical protein 0.0017 0.0269 0.0275
Schistosoma mansoni hypothetical protein 0.0122 0.3386 0.3386
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0009 0.0029 0.0029
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0017 0.0017
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0076 0.0104
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0009 0.0029 0.0029
Plasmodium falciparum importin beta, putative 0.0032 0.07 1
Brugia malayi intermediate filament protein 0.0027 0.057 0.0788
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0009 0.0029 0.0029
Echinococcus granulosus snurportin 1 0.0336 0.9793 0.9793
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0017 0.0269 0.0372
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.0167 0.0167
Schistosoma mansoni intermediate filament proteins 0.0027 0.057 0.057
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0017 0.0017
Brugia malayi nuclear receptor RXR 0.0009 0.0029 0.004
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0017 0.0269 0.0269
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0017 0.0269 0.0275
Loa Loa (eye worm) hypothetical protein 0.0027 0.057 0.0582
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0023 0.0451 0.0624
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0017 0.0269 0.0372
Brugia malayi RNA, U transporter 1 0.009 0.2432 0.336
Echinococcus multilocularis survival motor neuron protein 1 0.0251 0.7238 0.7238
Echinococcus granulosus importin subunit beta 1 0.0032 0.07 0.07
Loa Loa (eye worm) hypothetical protein 0.0013 0.0136 0.0139
Echinococcus granulosus FTZ F1 alpha 0.0017 0.0269 0.0269
Loa Loa (eye worm) hypothetical protein 0.0032 0.07 0.0714
Plasmodium vivax importin-beta 2, putative 0.0032 0.07 1
Schistosoma mansoni thyroid hormone receptor 0.0139 0.3896 0.3896
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0017 0.0269 0.0269
Brugia malayi steroid hormone receptor 0.0017 0.0269 0.0372
Schistosoma mansoni retinoic acid receptor RXR 0.0017 0.0269 0.0269
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0017 0.0269 0.0269
Brugia malayi CXXC zinc finger family protein 0.0035 0.0794 0.1097
Echinococcus granulosus lamin dm0 0.0027 0.057 0.057
Schistosoma mansoni ran 0.0023 0.0451 0.0451
Schistosoma mansoni ran 0.0023 0.0451 0.0451
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.057 0.0582
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0017 0.0269 0.0269

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 35.4813 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: 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

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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