Detailed information for compound 1459561

Basic information

Technical information
  • TDR Targets ID: 1459561
  • Name: 3-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro -[1]benzothiolo[3,2-e]triazin-4-one
  • MW: 311.401 | Formula: C17H17N3OS
  • H donors: 0 H acceptors: 1 LogP: 4.67 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccccc1Cn1nnc2c(c1=O)c1CCCCc1s2
  • InChi: 1S/C17H17N3OS/c1-11-6-2-3-7-12(11)10-20-17(21)15-13-8-4-5-9-14(13)22-16(15)18-19-20/h2-3,6-7H,4-5,8-10H2,1H3
  • InChiKey: POGXLXKQHNRPLP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]triazin-4-one
  • 3-(2-methylbenzyl)-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]triazin-4-one
  • 3-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[3,2-e][1,2,3]triazin-4-one
  • ZINC00958854
  • ST5200932
  • NCGC00101214-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni peptidase 0.0048 0.0342 0.0321
Trichomonas vaginalis conserved hypothetical protein 0.0823 0.6823 1
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0145 0.115 0.1659
Leishmania major hypothetical protein, conserved 0.0145 0.115 0.1247
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0342 0.0471
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0342 0.0471
Loa Loa (eye worm) hypothetical protein 0.0048 0.0342 0.0342
Plasmodium falciparum lysophospholipase, putative 0.0823 0.6823 1
Mycobacterium ulcerans amidase 0.0145 0.115 0.1659
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase 0.0048 0.0342 0.0471
Trypanosoma cruzi monoglyceride lipase, putative 0.0823 0.6823 1
Plasmodium falciparum lysophospholipase, putative 0.0823 0.6823 1
Toxoplasma gondii phospholipase 0.0048 0.0342 0.5
Mycobacterium tuberculosis Possible lysophospholipase 0.0823 0.6823 1
Brugia malayi Amidase family protein 0.0145 0.115 0.115
Trypanosoma cruzi hypothetical protein, conserved 0.0162 0.1293 0.1467
Echinococcus granulosus ankyrin repeat protein 0.0531 0.4383 0.4383
Echinococcus multilocularis fatty acid amide hydrolase 1 0.1202 1 1
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0145 0.115 0.1659
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0145 0.115 0.1247
Brugia malayi MGC79044 protein 0.0048 0.0342 0.0342
Mycobacterium ulcerans amidase 0.0145 0.115 0.1659
Mycobacterium ulcerans amidase 0.0145 0.115 0.1659
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase 0.0048 0.0342 0.0471
Echinococcus multilocularis ferritin 0.001 0.0022 0.0022
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0145 0.115 1
Schistosoma mansoni fatty-acid amide hydrolase 0.1202 1 1
Mycobacterium ulcerans hypothetical protein 0.0048 0.0342 0.0471
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0145 0.115 0.115
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0823 0.6823 1
Trypanosoma cruzi hypothetical protein, conserved 0.0162 0.1293 0.1467
Giardia lamblia Cgi67 serine protease precursor-like protein 0.0048 0.0342 0.5
Plasmodium falciparum lysophospholipase, putative 0.0823 0.6823 1
Echinococcus multilocularis expressed protein 0.001 0.0022 0.0022
Echinococcus granulosus fatty acid amide hydrolase 1 0.0145 0.115 0.115
Loa Loa (eye worm) lipase 0.0162 0.1293 0.1293
Trypanosoma brucei lipase domain protein, putative 0.0162 0.1293 0.1467
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0145 0.115 0.1131
Echinococcus multilocularis monoacylglycerol lipase abhd12 0.0048 0.0342 0.0342
Mycobacterium ulcerans hypothetical protein 0.0048 0.0342 0.0471
Loa Loa (eye worm) hypothetical protein 0.1202 1 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0145 0.115 0.1131
Echinococcus granulosus abhydrolase domain containing protein 13 0.0048 0.0342 0.0342
Schistosoma mansoni family S9 unassigned peptidase (S09 family) 0.0048 0.0342 0.0321
Echinococcus granulosus Phospholipase carboxylesterase 0.0048 0.0342 0.0342
Toxoplasma gondii protein c14orf29, putative 0.0048 0.0342 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0048 0.0342 0.0471
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0823 0.6823 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0145 0.115 0.115
Toxoplasma gondii hypothetical protein 0.0048 0.0342 0.5
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0145 0.115 0.1659
Toxoplasma gondii hypothetical protein 0.0048 0.0342 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.1202 1 1
Loa Loa (eye worm) amidase 0.0145 0.115 0.115
Echinococcus granulosus fatty acid amide hydrolase 1 0.1202 1 1
Plasmodium vivax PST-A protein 0.0823 0.6823 1
Trichomonas vaginalis lipase containing protein, putative 0.0162 0.1293 0.1869
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.0162 0.1293 0.1293
Toxoplasma gondii esterase/lipase/thioesterase domain-containing protein 0.0048 0.0342 0.5
Trypanosoma brucei lipase domain protein, putative 0.0162 0.1293 0.1467
Echinococcus granulosus transient receptor potential cation channel 0.0538 0.444 0.444
Echinococcus granulosus fatty acid amide hydrolase 1 0.1202 1 1
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0145 0.115 0.1659
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0823 0.6823 1
Mycobacterium ulcerans peptide amidase, GatA 0.0145 0.115 0.1659
Echinococcus multilocularis transient receptor potential cation channel 0.0539 0.4447 0.4447
Mycobacterium ulcerans lysophospholipase 0.0823 0.6823 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0342 0.0342
Echinococcus granulosus ferritin 0.001 0.0022 0.0022
Toxoplasma gondii hypothetical protein 0.0048 0.0342 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0342 0.0342
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0823 0.6823 1
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase 0.0048 0.0342 0.0471
Loa Loa (eye worm) hypothetical protein 0.0048 0.0342 0.0342
Toxoplasma gondii hydrolase, alpha/beta fold family protein 0.0048 0.0342 0.5
Toxoplasma gondii phospholipase/carboxylesterase 0.0048 0.0342 0.5
Schistosoma mansoni family S9 unassigned peptidase (S09 family) 0.0048 0.0342 0.0321
Brugia malayi Protein C20orf22 0.0048 0.0342 0.0342
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0145 0.115 0.1659
Echinococcus granulosus monoacylglycerol lipase abhd12 0.0048 0.0342 0.0342
Echinococcus multilocularis abhydrolase domain containing 3 0.0048 0.0342 0.0342
Trypanosoma cruzi amidase, putative 0.0145 0.115 0.1247
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0342 0.0471
Echinococcus multilocularis ankyrin repeat protein 0.0531 0.4383 0.4383
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0048 0.0342 0.0471
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0145 0.115 1
Brugia malayi putative amidase 0.0145 0.115 0.115
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0823 0.6823 1
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase 0.0048 0.0342 0.0471
Loa Loa (eye worm) amidase 0.0145 0.115 0.115
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0823 0.6823 1
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0531 0.4383 0.4371
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0145 0.115 0.1659
Leishmania major hypothetical protein, conserved 0.0162 0.1293 0.1467
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0823 0.6823 1
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0342 0.0471
Toxoplasma gondii peptidase S15, putative 0.0048 0.0342 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0342 0.0342
Mycobacterium tuberculosis Conserved hypothetical protein 0.0048 0.0342 0.0471
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0145 0.115 0.1659
Trypanosoma brucei monoglyceride lipase, putative 0.0823 0.6823 1
Mycobacterium ulcerans hydrolase 0.0048 0.0342 0.0471
Toxoplasma gondii hypothetical protein 0.0048 0.0342 0.5
Leishmania major monoglyceride lipase, putative 0.0823 0.6823 1
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0342 0.0471
Brugia malayi Amidase family protein 0.0145 0.115 0.115
Toxoplasma gondii hydrolase, alpha/beta fold family protein 0.0048 0.0342 0.5
Mycobacterium ulcerans amidase 0.0145 0.115 0.1659
Mycobacterium ulcerans amidase 0.0145 0.115 0.1659
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0823 0.6823 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0145 0.115 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0048 0.0342 0.0471
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase 0.0048 0.0342 0.0471
Onchocerca volvulus 0.0162 0.1293 0.5
Trypanosoma cruzi amidase, putative 0.0145 0.115 0.1247
Trypanosoma brucei monoglyceride lipase, putative 0.0823 0.6823 1
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0342 0.0471
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0342 0.0471
Brugia malayi Lipase family protein 0.0162 0.1293 0.1293
Mycobacterium ulcerans hypothetical protein 0.0823 0.6823 1
Leishmania major hypothetical protein, conserved 0.0048 0.0342 0.00000011731
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0145 0.115 0.1247
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0145 0.115 0.115
Trichomonas vaginalis lipase containing protein, putative 0.0162 0.1293 0.1869
Plasmodium falciparum esterase, putative 0.0823 0.6823 1
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0342 0.0471
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.0162 0.1293 0.1293
Brugia malayi MGC83647 protein 0.0048 0.0342 0.0342
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0048 0.0342 0.0471
Trichomonas vaginalis conserved hypothetical protein 0.0823 0.6823 1
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0145 0.115 0.1247
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0342 0.0471
Schistosoma mansoni amidase 0.1202 1 1
Echinococcus granulosus abhydrolase domain containing 3 0.0048 0.0342 0.0342
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0145 0.115 0.1659
Echinococcus granulosus expressed protein 0.001 0.0022 0.0022
Echinococcus multilocularis Phospholipase carboxylesterase 0.0048 0.0342 0.0342
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0823 0.6823 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: Confirmation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2323, AID2385, AID485281] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 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) 35.4813 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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) = 100 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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