Detailed information for compound 1430889

Basic information

Technical information
  • TDR Targets ID: 1430889
  • Name: 2-[2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[ 5,4-c][1,2,4]triazin-7-yl)sulfanyl]ethyl]isoi ndole-1,3-dione
  • MW: 415.489 | Formula: C18H17N5O3S2
  • H donors: 0 H acceptors: 3 LogP: 3.29 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N(CCSc2nn3c(s2)nnc(c3=O)C(C)(C)C)C(=O)c2c1cccc2
  • InChi: 1S/C18H17N5O3S2/c1-18(2,3)12-15(26)23-16(20-19-12)28-17(21-23)27-9-8-22-13(24)10-6-4-5-7-11(10)14(22)25/h4-7H,8-9H2,1-3H3
  • InChiKey: DAOHUNZGQJUMPL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[5,4-c][1,2,4]triazin-7-yl)sulfanyl]ethyl]isoindoline-1,3-dione
  • 2-[2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[5,4-c][1,2,4]triazin-7-yl)thio]ethyl]isoindoline-1,3-dione
  • 2-[2-[(3-tert-butyl-4-keto-[1,3,4]thiadiazolo[5,4-c][1,2,4]triazin-7-yl)thio]ethyl]isoindoline-1,3-quinone
  • ZINC03428574
  • SMR000068305
  • MLS000058630
  • T5340067

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 GNAS complex locus Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0055 0 0.5
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.0603 0.9091 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0006 0.003
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0055 0 0.5
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0658 1 1
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0055 0 0.5
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0055 0 0.5
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0055 0 0.5
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0055 0 0.5
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0055 0 0.5
Schistosoma mansoni d-amino acid oxidase 0.0658 1 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0055 0 0.5
Leishmania major hypothetical protein, conserved 0.0055 0 0.5
Echinococcus granulosus muscleblind protein 0.018 0.2081 1
Loa Loa (eye worm) hypothetical protein 0.018 0.2081 0.2081
Echinococcus multilocularis muscleblind protein 0.018 0.2081 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0055 0 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0055 0 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.2081 0.2081
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0055 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0006 0.003
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0055 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3695 0.4065
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0006 0.003
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0055 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0006 0.0006
Leishmania major hypothetical protein, conserved 0.0055 0 0.5
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0055 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0006 0.0006
Brugia malayi Muscleblind-like protein 0.018 0.2081 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0006 0.003
Toxoplasma gondii hypothetical protein 0.0055 0 0.5
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0055 0 0.5
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0055 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0006 0.0006
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0055 0 0.5
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0055 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0006 0.003
Onchocerca volvulus Putative fad oxidoreductase 0.0055 0 0.5
Chlamydia trachomatis D-amino acid dehydrogenase 0.0055 0 0.5
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.0658 1 1
Echinococcus multilocularis muscleblind protein 1 0.018 0.2081 1
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0055 0 0.5
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0055 0 0.5
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0055 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0006 0.0006

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.5623 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) 5.0119 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 (binding) 15.8489 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (binding) = 39.8107 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) 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

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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