Detailed information for compound 765131

Basic information

Technical information
  • TDR Targets ID: 765131
  • Name: N-(2-hydroxyethyl)-7,8-dimethoxy-1-oxoisothio chromene-3-carboxamide
  • MW: 309.338 | Formula: C14H15NO5S
  • H donors: 2 H acceptors: 3 LogP: 1.19 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCNC(=O)c1cc2ccc(c(c2c(=O)s1)OC)OC
  • InChi: 1S/C14H15NO5S/c1-19-9-4-3-8-7-10(13(17)15-5-6-16)21-14(18)11(8)12(9)20-2/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
  • InChiKey: QGZYNLSQTOZXRK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2-hydroxyethyl)-7,8-dimethoxy-1-oxo-isothiochromene-3-carboxamide
  • N-(2-hydroxyethyl)-7,8-dimethoxy-1-oxo-3-isothiochromenecarboxamide
  • N-(2-hydroxyethyl)-1-keto-7,8-dimethoxy-isothiochromene-3-carboxamide
  • SMR000114045
  • ZINC02082513
  • MLS000547196
  • ST5102852
  • N-(2-hydroxyethyl)-7,8-dimethoxy-1-oxo-1H-isothiochromene-3-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
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
Onchocerca volvulus 0.0052 0 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Trichomonas vaginalis cytidine deaminase, putative 0.0052 0 0.5
Echinococcus multilocularis sodium:nucleoside cotransporter 2 0.0218 0.2125 0.2125
Echinococcus multilocularis concentrative Na+ nucleoside cotransporter 0.0335 0.3616 0.3616
Echinococcus granulosus Na+ dependent nucleoside transporter 0.0335 0.3616 0.3616
Echinococcus multilocularis geminin 0.0165 0.1444 0.1444
Onchocerca volvulus 0.0052 0 0.5
Trichomonas vaginalis cytidine deaminase, putative 0.0052 0 0.5
Echinococcus multilocularis muscleblind protein 0.018 0.164 0.164
Echinococcus granulosus geminin 0.0165 0.1444 0.1444
Loa Loa (eye worm) hypothetical protein 0.018 0.164 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.164 0.5
Giardia lamblia Cytidine deaminase 0.0052 0 0.5
Toxoplasma gondii cytidine and deoxycytidylate deaminase zinc-binding region domain-containing protein 0.0052 0 0.5
Brugia malayi Muscleblind-like protein 0.018 0.164 1
Echinococcus multilocularis muscleblind protein 1 0.018 0.164 0.164
Trypanosoma cruzi cytidine deaminase-like protein 0.0052 0 0.5
Mycobacterium tuberculosis Probable cytidine deaminase Cdd (cytidine aminohydrolase) (cytidine nucleoside deaminase) 0.0052 0 0.5
Echinococcus granulosus concentrative Na nucleoside cotransporter 0.0335 0.3616 0.3616
Mycobacterium ulcerans cytidine deaminase 0.0052 0 0.5
Echinococcus multilocularis solute carrier family 28 0.0335 0.3616 0.3616
Mycobacterium leprae PROBABLE CYTIDINE DEAMINASE CDD (CYTIDINE AMINOHYDROLASE) (CYTIDINE NUCLEOSIDE DEAMINASE) 0.0052 0 0.5
Trypanosoma cruzi cytidine deaminase-like protein, putative 0.0052 0 0.5
Echinococcus granulosus solute carrier family 28 0.0335 0.3616 0.3616
Leishmania major cytidine deaminase-like protein 0.0052 0 0.5
Entamoeba histolytica cytidine deaminase, putative 0.0052 0 0.5
Trypanosoma brucei cytidine deaminase 0.0052 0 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Echinococcus granulosus muscleblind protein 0.018 0.164 0.164

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10.4179 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 for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (binding) 14.1254 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 50.1187 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) = 50.1187 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) 89.1251 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 for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.