Detailed information for compound 1882943

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 405.529 | Formula: C21H28FN3O2S
  • H donors: 2 H acceptors: 1 LogP: 2.61 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)NC(=S)C1=C(O)CC(C/C/1=N\CCN1CCOCC1)(C)C
  • InChi: 1S/C21H28FN3O2S/c1-21(2)13-17(23-7-8-25-9-11-27-12-10-25)19(18(26)14-21)20(28)24-16-5-3-15(22)4-6-16/h3-6,26H,7-14H2,1-2H3,(H,24,28)/b23-17+
  • InChiKey: YPSWYOSHXRUZEE-HAVVHWLPSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.4629 0.7079
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.6539 1
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0 0.5
Trichomonas vaginalis maltase-glucoamylase, putative 0.0044 0 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0 0.5
Schistosoma mansoni alpha-glucosidase 0.0169 0.5369 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0 0.5
Leishmania major alpha glucosidase II subunit, putative 0.0044 0 0.5
Schistosoma mansoni hypothetical protein 0.0152 0.4629 0.8622
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0 0.5
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0044 0 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.6539 1
Onchocerca volvulus 0.0114 0.2996 0.5
Trichomonas vaginalis sucrase-isomaltase, putative 0.0044 0 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.6539 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.515 0.7876
Schistosoma mansoni alpha-glucosidase 0.0169 0.5369 1
Schistosoma mansoni thyroid hormone receptor 0.0164 0.515 0.9593
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0 0.5
Trypanosoma brucei glucosidase, putative 0.0044 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.4629 0.7079
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0 0.5
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.6539 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 0.515 0.9593
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.6539 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.5849 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 6.3096 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) = 6.3096 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 18.526 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

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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