Detailed information for compound 1301566

Basic information

Technical information
  • TDR Targets ID: 1301566
  • Name: MLS000538899
  • MW: 316.378 | Formula: C15H16N4O2S
  • H donors: 0 H acceptors: 1 LogP: 1.01 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1nc2c3c(sc4c3CC(C)(C)OC4)nc(n2nc1C)C
  • InChi: 1S/C15H16N4O2S/c1-7-13(20)17-12-11-9-5-15(3,4)21-6-10(9)22-14(11)16-8(2)19(12)18-7/h5-6H2,1-4H3
  • InChiKey: SYTWYNKRIFMCMW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ZINC00546702
  • 3,6,11,11-tetramethyl-11,12-dihydro-2H,9H-pyrano[4'',3'':4',5']thieno[2',3':4,5]pyrimido[1,6-b][1,2,4]triazin-2-one
  • STOCK3S-03246
  • SMR000144736

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 cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I 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 mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni mixed-lineage leukemia protein mll 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
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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
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) nuclear factor I 0.0019 0.0225 0.0172
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0035 0.0539 0.0488
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.9767 1
Brugia malayi RNA recognition motif domain containing protein 0.02 0.386 0.3826
Schistosoma mansoni smad1 5 8 and 0.0034 0.0534 0.0532
Schistosoma mansoni cpg binding protein 0.0035 0.0539 0.0537
Loa Loa (eye worm) hypothetical protein 0.0018 0.0207 0.0153
Onchocerca volvulus 0.0035 0.0539 0.1852
Schistosoma mansoni smad 0.0034 0.0534 0.0532
Echinococcus multilocularis roundabout 2 0.0029 0.0419 0.0414
Echinococcus granulosus twitchin 0.0023 0.03 0.0292
Loa Loa (eye worm) hypothetical protein 0.0018 0.0207 0.0153
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Echinococcus multilocularis tyrosine protein kinase otk 0.0011 0.0054 0.004
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0035 0.0539 0.0537
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.132 0.1338
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0166 0.5
Echinococcus multilocularis hemicentin 1 0.0011 0.0054 0.004
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0058 0.0044
Schistosoma mansoni tar DNA-binding protein 0.02 0.386 0.3943
Loa Loa (eye worm) hypothetical protein 0.0018 0.0207 0.0153
Schistosoma mansoni titin 0.0011 0.0054 0.004
Loa Loa (eye worm) hypothetical protein 0.0019 0.0225 0.0172
Echinococcus granulosus mothers against decapentaplegic 5 0.0034 0.0534 0.0532
Echinococcus granulosus peroxidasin 0.0011 0.0054 0.004
Brugia malayi isocitrate dehydrogenase 0.0016 0.0166 0.0112
Echinococcus granulosus Immunoglobulin 0.0018 0.0207 0.0196
Loa Loa (eye worm) hypothetical protein 0.0029 0.0419 0.0367
Schistosoma mansoni Smad4 0.0015 0.0151 0.014
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0011 0.0054 0.004
Brugia malayi hypothetical protein 0.0018 0.0207 0.0153
Schistosoma mansoni septate junction protein 0.0011 0.0054 0.004
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0166 0.0154
Schistosoma mansoni roundabout 0.0011 0.0054 0.004
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0034 0.0534 0.0532
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0539 0.0487
Echinococcus granulosus defective proboscis extension response 0.0018 0.0207 0.0196
Echinococcus granulosus neuroglian 0.0023 0.03 0.0292
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0055 0.0001
Echinococcus granulosus cpg binding protein 0.0037 0.0579 0.0578
Echinococcus multilocularis Immunoglobulin 0.0018 0.0207 0.0196
Echinococcus granulosus roundabout 2 0.0029 0.0419 0.0414
Loa Loa (eye worm) latrophilin receptor protein 2 0.0035 0.0539 0.0488
Echinococcus multilocularis lachesin 0.0011 0.0054 0.004
Echinococcus multilocularis mothers against decapentaplegic 6 0.0015 0.0151 0.014
Echinococcus granulosus roundabout 2 0.0011 0.0054 0.004
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0011 0.0054 0.004
Brugia malayi MH1 domain containing protein 0.0019 0.0225 0.0172
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0035 0.0539 0.0537
Loa Loa (eye worm) MH2 domain-containing protein 0.0506 1 1
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0034 0.0534 0.0532
Schistosoma mansoni tar DNA-binding protein 0.02 0.386 0.3943
Onchocerca volvulus Tyrosine kinase homolog 0.0141 0.2672 1
Loa Loa (eye worm) Smad1 0.0034 0.0534 0.0483
Loa Loa (eye worm) hypothetical protein 0.0029 0.0419 0.0367
Loa Loa (eye worm) hypothetical protein 0.0018 0.0207 0.0153
Echinococcus granulosus tyrosine protein kinase otk 0.0011 0.0054 0.004
Schistosoma mansoni tar DNA-binding protein 0.02 0.386 0.3943
Brugia malayi MH2 domain containing protein 0.0015 0.0151 0.0098
Trichomonas vaginalis helicase, putative 0.0008 0 0.5
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0018 0.0207 0.0196
Echinococcus granulosus tar DNA binding protein 0.02 0.386 0.3943
Echinococcus multilocularis roundabout 2 0.0011 0.0054 0.004
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Echinococcus granulosus TGF beta signal transducer SmadC 0.0034 0.0534 0.0532
Echinococcus multilocularis neurotracting:lsamp:neurotrimin:obcam 0.0011 0.0054 0.004
Echinococcus granulosus GPCR family 2 0.0035 0.0539 0.0537
Brugia malayi CXXC zinc finger family protein 0.0035 0.0539 0.0487
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0166 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0539 0.0537
Echinococcus multilocularis peroxidasin 0.0011 0.0054 0.004
Loa Loa (eye worm) pigment dispersing factor receptor c 0.011 0.2044 0.2001
Loa Loa (eye worm) hypothetical protein 0.011 0.2044 0.2001
Echinococcus granulosus roundabout 2 0.0011 0.0054 0.004
Schistosoma mansoni tar DNA-binding protein 0.02 0.386 0.3943
Schistosoma mansoni smad1 5 8 and 0.0034 0.0534 0.0532
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Echinococcus multilocularis Smad4 0.0034 0.0534 0.0532
Brugia malayi Smad1 0.0034 0.0534 0.0483
Loa Loa (eye worm) hypothetical protein 0.0035 0.0539 0.0488
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0011 0.0054 0.004
Loa Loa (eye worm) hypothetical protein 0.0015 0.0151 0.0098
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.02 0.386 0.3826
Schistosoma mansoni vesicular amine transporter 0.0018 0.0207 0.0196
Schistosoma mansoni nephrin 0.0023 0.03 0.0292
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0166 0.0154
Onchocerca volvulus 0.0135 0.2546 0.9518
Schistosoma mansoni septate junction protein 0.0011 0.0054 0.004
Echinococcus multilocularis cpg binding protein 0.0037 0.0579 0.0578
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0166 0.0112
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Schistosoma mansoni hypothetical protein 0.0075 0.1348 0.1366
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0018 0.0207 0.0153
Brugia malayi MH1 domain containing protein 0.0019 0.0225 0.0172
Brugia malayi MH1 domain containing protein 0.0034 0.0534 0.0483
Brugia malayi MH2 domain containing protein 0.0034 0.0534 0.0483
Loa Loa (eye worm) MH1 domain-containing protein 0.0034 0.0534 0.0483
Echinococcus granulosus Smad4 0.0034 0.0534 0.0532
Echinococcus multilocularis mothers against decapentaplegic 2 0.0015 0.0151 0.014
Loa Loa (eye worm) MH2 domain-containing protein 0.0015 0.0151 0.0098
Echinococcus granulosus mothers against decapentaplegic 2 0.0015 0.0151 0.014
Echinococcus multilocularis roundabout 2 0.0011 0.0054 0.004
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0166 0.0154
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0011 0.0054 0.004
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0016 0.0166 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.016 0.3063 0.3025
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0035 0.0539 0.0537
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1162 1
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0058 0.0004
Echinococcus granulosus mothers against decapentaplegic 6 0.0015 0.0151 0.014
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0166 0.0154
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0.0166 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0035 0.0539 0.0537
Brugia malayi Immunoglobulin I-set domain containing protein 0.016 0.3063 0.3025
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0166 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0506 1 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0016 0.0166 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0166 0.0154
Schistosoma mansoni tyrosine kinase 0.0012 0.0087 0.0074
Schistosoma mansoni smad 0.0015 0.0151 0.014
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0016 0.0166 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0207 0.0153
Brugia malayi Latrophilin receptor protein 2 0.0035 0.0539 0.0488
Echinococcus granulosus smad 0.0034 0.0534 0.0532
Echinococcus multilocularis GPCR, family 2 0.0035 0.0539 0.0537
Schistosoma mansoni cell adhesion molecule 0.0011 0.0054 0.004
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0 0.5
Loa Loa (eye worm) RNA binding protein 0.02 0.386 0.3826
Schistosoma mansoni smad1 5 8 and 0.0034 0.0534 0.0532
Echinococcus multilocularis neuroglian 0.0023 0.03 0.0292
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Echinococcus multilocularis hemicentin 1 0.0011 0.0054 0.004
Brugia malayi TAR-binding protein 0.02 0.386 0.3826
Brugia malayi RNA binding protein 0.02 0.386 0.3826
Loa Loa (eye worm) hypothetical protein 0.0075 0.1348 0.1301
Loa Loa (eye worm) MH2 domain-containing protein 0.0034 0.0534 0.0483
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0 0.5
Echinococcus granulosus contactin 0.0011 0.0054 0.004
Brugia malayi Fibronectin type III domain containing protein 0.0018 0.0207 0.0153
Brugia malayi Calcitonin receptor-like protein seb-1 0.011 0.2044 0.2001
Echinococcus granulosus lachesin 0.0011 0.0054 0.004
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.011 0.2044 0.2001
Schistosoma mansoni cpg binding protein 0.0037 0.0579 0.0578
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0058 0.0044
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0011 0.0054 0.004
Schistosoma mansoni neuroglian 0.0011 0.0054 0.004
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0166 0.0154
Echinococcus multilocularis Immunoglobulin 0.0018 0.0207 0.0196
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0018 0.0207 0.0196
Schistosoma mansoni Smad4 0.0015 0.0151 0.014
Echinococcus multilocularis neuroglian 0.0011 0.0054 0.004
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0016 0.0166 0.5
Onchocerca volvulus Mothers against decapentaplegic homolog 0.0015 0.0151 0.0372
Brugia malayi latrophilin 2 splice variant baaae 0.0075 0.1348 0.1301
Loa Loa (eye worm) hypothetical protein 0.0024 0.0326 0.0273
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0024 0.0326 0.0318
Echinococcus multilocularis smad 0.0034 0.0534 0.0532
Echinococcus multilocularis mothers against decapentaplegic 5 0.0034 0.0534 0.0532
Loa Loa (eye worm) MH1 domain-containing protein 0.0015 0.0151 0.0098
Schistosoma mansoni cell adhesion molecule 0.0024 0.0326 0.0318
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0166 0.0112
Schistosoma mansoni tar DNA-binding protein 0.02 0.386 0.3943
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0166 0.0154
Schistosoma mansoni cpg binding protein 0.0037 0.0579 0.0578
Schistosoma mansoni hypothetical protein 0.0035 0.0539 0.0537
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0011 0.0054 0.004
Echinococcus multilocularis tar DNA binding protein 0.02 0.386 0.3943
Schistosoma mansoni hypothetical protein 0.0035 0.0539 0.0537
Schistosoma mansoni hypothetical protein 0.0494 0.9767 1
Echinococcus granulosus dnaJ subfamily B 0.0494 0.9767 1
Brugia malayi mothers against decapentaplegic homolog 3 0.0015 0.0151 0.0098
Schistosoma mansoni cell adhesion molecule 0.0011 0.0054 0.004
Brugia malayi MH2 domain containing protein 0.0034 0.0534 0.0483
Schistosoma mansoni cell adhesion molecule 0.0011 0.0054 0.004
Schistosoma mansoni nephrin 0.0011 0.0054 0.004
Schistosoma mansoni neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule 0.0011 0.0054 0.004
Schistosoma mansoni Smad4 0.0034 0.0534 0.0532
Brugia malayi MH1 domain containing protein 0.0034 0.0534 0.0483
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0018 0.0207 0.0196
Loa Loa (eye worm) hypothetical protein 0.0018 0.0207 0.0153
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0 0.5
Echinococcus granulosus hemicentin 1 0.0011 0.0054 0.004
Loa Loa (eye worm) TAR-binding protein 0.02 0.386 0.3826
Echinococcus granulosus neuroglian 0.0011 0.0054 0.004
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0539 0.0537
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 3.981071706 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 0.0029 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) 3.5481 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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