Detailed information for compound 1315354

Basic information

Technical information
  • TDR Targets ID: 1315354
  • Name: STOCK2S-84590
  • MW: 430.61 | Formula: C20H22N4OS3
  • H donors: 2 H acceptors: 3 LogP: 4.45 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)C)CSc1nc(N)c2c(n1)sc1c2CC(SC1)(C)C
  • InChi: 1S/C20H22N4OS3/c1-11-4-6-12(7-5-11)22-15(25)10-26-19-23-17(21)16-13-8-20(2,3)27-9-14(13)28-18(16)24-19/h4-7H,8-10H2,1-3H3,(H,22,25)(H2,21,23,24)
  • InChiKey: YNHYAMZHXCQELF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(4-Amino-6,6-dimethyl-5,8-dihydro-6H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl)-N-p-tolyl-acetamide
  • MLS000590564
  • SMR000217570

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens glucosidase, alpha 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
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
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 Lysosomal alpha-glucosidase precursor, 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
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein 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 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
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein 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
Echinococcus multilocularis lysosomal alpha glucosidase 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
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
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
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
Loa Loa (eye worm) hypothetical protein 0.0043 0.0527 0.0784
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0534 0.309
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0527 0.3048
Onchocerca volvulus 0.0114 0.337 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0527 0.0784
Loa Loa (eye worm) hypothetical protein 0.0043 0.0527 0.0784
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0073 0.173 0.423
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0534 0.006
Echinococcus granulosus neutral alpha glucosidase AB 0.0044 0.0534 0.0014
Brugia malayi Glycosyl hydrolases family 31 protein 0.0044 0.0534 0.0795
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0073 0.173 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0059 0.1147 0.6631
Schistosoma mansoni DNA topoisomerase II 0.0073 0.173 0.2502
Schistosoma mansoni alpha glucosidase 0.0044 0.0534 0.0195
Loa Loa (eye worm) hypothetical protein 0.0043 0.0527 0.0784
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0044 0.0534 0.0795
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0059 0.1147 0.6631
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1203 0.179
Echinococcus multilocularis neutral alpha glucosidase AB 0.0044 0.0534 0.0014
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0527 0.0784
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0044 0.0534 0.0845
Loa Loa (eye worm) hypothetical protein 0.0041 0.0433 0.0644
Trypanosoma cruzi DNA topoisomerase II, putative 0.0059 0.1147 0.6631
Mycobacterium ulcerans DNA gyrase subunit B 0.0132 0.4114 0.6184
Plasmodium vivax DNA gyrase subunit A, putative 0.0187 0.6327 1
Mycobacterium ulcerans DNA gyrase subunit A 0.0187 0.6327 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0073 0.173 0.1942
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0534 0.006
Loa Loa (eye worm) beta-lactamase 0.0043 0.0527 0.0784
Plasmodium falciparum DNA topoisomerase 2 0.0073 0.173 0.2734
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.6724 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0132 0.4114 0.3786
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0073 0.173 0.423
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0526 0.0179
Brugia malayi beta-lactamase family protein 0.0043 0.0527 0.0784
Schistosoma mansoni alpha-glucosidase 0.0169 0.5616 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.6724 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0527 0.0181
Trypanosoma brucei DNA topoisomerase ii 0.0073 0.173 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0075 0.1783 0.2028
Brugia malayi beta-lactamase family protein 0.0043 0.0527 0.0784
Plasmodium vivax DNA gyrase subunit B, putative 0.0132 0.4114 0.6502
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0047 0.0674 0.1065
Loa Loa (eye worm) hypothetical protein 0.0043 0.0527 0.0784
Trichomonas vaginalis DNA topoisomerase II, putative 0.0073 0.173 1
Toxoplasma gondii ABC1 family protein 0.0043 0.0527 0.0833
Plasmodium falciparum DNA gyrase subunit A 0.0187 0.6327 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0527 0.3048
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1203 0.179
Leishmania major mitochondrial DNA topoisomerase II 0.0073 0.173 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1203 0.179
Giardia lamblia DNA topoisomerase II 0.0067 0.1474 0.5
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0187 0.6327 0.6123
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0534 0.006
Trichomonas vaginalis maltase-glucoamylase, putative 0.0044 0.0534 0.006
Loa Loa (eye worm) hypothetical protein 0.0033 0.0091 0.0136
Schistosoma mansoni hypothetical protein 0.0043 0.0526 0.0179
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0075 0.1783 0.2028
Loa Loa (eye worm) hypothetical protein 0.006 0.1203 0.179
Trichomonas vaginalis sucrase-isomaltase, putative 0.0044 0.0534 0.006
Brugia malayi Probable DNA topoisomerase II 0.0073 0.173 0.2573
Leishmania major alpha glucosidase II subunit, putative 0.0044 0.0534 0.309
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0073 0.173 0.423
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0534 0.0071
Plasmodium falciparum DNA gyrase subunit B 0.0132 0.4114 0.6502
Plasmodium vivax DNA topoisomerase II, putative 0.0073 0.173 0.2734
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.6724 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0534 0.006
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0527 0.0833
Entamoeba histolytica DNA topoisomerase II, putative 0.0073 0.173 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0073 0.173 1
Leishmania major hypothetical protein, conserved 0.0043 0.0527 0.3048
Schistosoma mansoni voltage-gated potassium channel 0.0081 0.206 0.3139
Loa Loa (eye worm) hypothetical protein 0.0043 0.0527 0.0784
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0059 0.1147 0.6631
Loa Loa (eye worm) hypothetical protein 0.0033 0.0091 0.0136
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.007 0.1585 0.8794
Chlamydia trachomatis DNA gyrase subunit A 0.0187 0.6327 1
Brugia malayi hypothetical protein 0.0043 0.0526 0.0782
Schistosoma mansoni alpha-glucosidase 0.0169 0.5616 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0534 0.006
Schistosoma mansoni voltage-gated potassium channel 0.0081 0.206 0.3139
Leishmania major DNA topoisomerase ii 0.0059 0.1147 0.6631
Brugia malayi beta-lactamase 0.0043 0.0527 0.0784
Trypanosoma brucei glucosidase, putative 0.0044 0.0534 0.309
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0073 0.173 0.2573
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0527 0.0181
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0187 0.6327 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0073 0.173 0.1942
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.6724 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0433 0.0644
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0075 0.1783 0.2652
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.6724 1
Loa Loa (eye worm) TOPoisomerase family member 0.0073 0.173 0.2573
Loa Loa (eye worm) hypothetical protein 0.0043 0.0527 0.0784
Loa Loa (eye worm) hypothetical protein 0.0065 0.1385 0.206
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0527 0.3048
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0534 0.0071
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0187 0.6327 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0073 0.173 0.2734
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0534 0.006
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0075 0.1783 0.2652
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0187 0.6327 1
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0534 0.309
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0534 0.006
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0055 0.1006 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0073 0.173 0.2573
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0527 0.0002
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0527 0.0002
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.007 0.1585 0.8794

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.1623 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) = 11.2202 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) = 11.2202 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 for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 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) 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
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) = 44.6684 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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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