Detailed information for compound 1412522

Basic information

Technical information
  • TDR Targets ID: 1412522
  • Name: methyl 5,5-dimethyl-2-[[2-oxo-2-(oxolan-2-ylm ethylamino)acetyl]amino]-4,7-dihydrothieno[4, 5-d]pyran-3-carboxylate
  • MW: 396.458 | Formula: C18H24N2O6S
  • H donors: 2 H acceptors: 3 LogP: 1.97 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1c(NC(=O)C(=O)NCC2CCCO2)sc2c1CC(C)(C)OC2
  • InChi: 1S/C18H24N2O6S/c1-18(2)7-11-12(9-26-18)27-16(13(11)17(23)24-3)20-15(22)14(21)19-8-10-5-4-6-25-10/h10H,4-9H2,1-3H3,(H,19,21)(H,20,22)
  • InChiKey: HSKZXDJEFOTEKA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 5,5-dimethyl-2-[[2-oxo-2-(tetrahydrofuran-2-ylmethylamino)acetyl]amino]-4,7-dihydrothieno[4,5-d]pyran-3-carboxylate
  • 2-[[1,2-dioxo-2-(2-tetrahydrofuranylmethylamino)ethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[4,5-d]pyran-3-carboxylic acid methyl ester
  • 2-[[2-keto-2-(tetrahydrofurfurylamino)acetyl]amino]-5,5-dimethyl-4,7-dihydrothieno[4,5-d]pyran-3-carboxylic acid methyl ester
  • methyl 5,5-dimethyl-2-[[2-oxo-2-(oxolan-2-ylmethylamino)ethanoyl]amino]-4,7-dihydrothieno[4,5-d]pyran-3-carboxylate

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) hypothetical protein 0.0123 1 1
Leishmania major peptidylprolyl isomerase-like protein 0.0039 0.0589 0.5
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0039 0.0677 0.0677
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0112 0.8703 0.8703
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0039 0.0589 0.0589
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0039 0.0589 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0039 0.0589 0.0589
Leishmania major fk506-binding protein 1-like protein 0.0039 0.0589 0.5
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0039 0.0677 0.0677
Schistosoma mansoni immunophilin 0.0033 0.0001 0.0001
Onchocerca volvulus Deterin homolog 0.0033 0 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0039 0.0589 0.5
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0039 0.0589 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0123 1 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0039 0.0589 0.5
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0123 1 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0039 0.0589 0.0589
Plasmodium vivax aspartyl proteinase, putative 0.0039 0.0677 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0039 0.0589 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0039 0.0589 0.0589
Plasmodium falciparum plasmepsin IV 0.0039 0.0677 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0677 0.0677
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0039 0.0677 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0039 0.0589 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0116 0.9172 0.9172
Onchocerca volvulus 0.0033 0 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0123 1 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0123 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0123 1 1
Loa Loa (eye worm) hypothetical protein 0.0112 0.8703 0.8703
Schistosoma mansoni immunophilin 0.0039 0.0589 0.0589
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0108 0.8334 0.8334
Schistosoma mansoni cathepsin D (A01 family) 0.0116 0.9172 0.9172
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0108 0.8334 0.8334
Loa Loa (eye worm) hypothetical protein 0.0033 0.0001 0.0001
Plasmodium falciparum plasmepsin II 0.0039 0.0677 1
Loa Loa (eye worm) FKBP5 protein 0.0039 0.0589 0.0589
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0108 0.8334 0.8334
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0039 0.0677 0.0677
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0039 0.0589 0.0707
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0039 0.0589 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0123 1 1
Toxoplasma gondii hypothetical protein 0.0112 0.8703 0.8609
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0039 0.0589 0.0589
Plasmodium vivax plasmepsin IV, putative 0.0039 0.0677 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0039 0.0589 0.5
Loa Loa (eye worm) hypothetical protein 0.0112 0.8703 0.8703
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0033 0.0001 0.0001
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0039 0.0589 0.5
Schistosoma mansoni immunophilin 0.0039 0.0589 0.0589
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0039 0.0589 0.5
Plasmodium falciparum plasmepsin VI 0.0039 0.0677 1
Echinococcus multilocularis fk506 binding protein 0.0039 0.0589 0.0589
Plasmodium falciparum plasmepsin I 0.0039 0.0677 1
Loa Loa (eye worm) hypothetical protein 0.0112 0.8703 0.8703
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0039 0.0677 0.0677
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0039 0.0589 0.0707
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0108 0.8334 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0033 0.0001 0.0001

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.6169 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) 9.285 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 Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 84.3679 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Saccharomyces cerevisiae 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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