Detailed information for compound 783068

Basic information

Technical information
  • TDR Targets ID: 783068
  • Name: 1-methyl-4-propan-2-ylsulfanyl-[1,2,4]triazol o[4,3-a]quinoxaline
  • MW: 258.342 | Formula: C13H14N4S
  • H donors: 0 H acceptors: 3 LogP: 3.58 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Sc1nc2ccccc2n2c1nnc2C)C
  • InChi: 1S/C13H14N4S/c1-8(2)18-13-12-16-15-9(3)17(12)11-7-5-4-6-10(11)14-13/h4-8H,1-3H3
  • InChiKey: RJVVPDRNYMDWMF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-isopropylsulfanyl-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
  • 4-(isopropylthio)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
  • ZINC06703392
  • 4-(isopropylthio)-1-methyl[1,2,4]triazolo[4,3-a]quinoxaline
  • MLS001001024
  • SMR000498836

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like 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
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus hexokinase 0.008 0.1608 0.2746
Trypanosoma cruzi hexokinase, putative 0.008 0.1608 0.5
Trypanosoma brucei hexokinase 0.008 0.1608 0.5
Echinococcus granulosus hexokinase 0.008 0.1608 0.2746
Echinococcus multilocularis muscleblind protein 1 0.018 0.4556 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0858 0.1884
Brugia malayi ecdysteroid receptor 0.0042 0.0492 0.108
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0042 0.0492 0.108
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0042 0.0492 0.108
Loa Loa (eye worm) hexokinase 0.008 0.1608 0.3529
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0042 0.0492 0.108
Brugia malayi nuclear hormone receptor 0.0042 0.0492 0.108
Echinococcus granulosus hexokinase type 2 0.008 0.1608 0.2746
Trypanosoma brucei hexokinase, putative 0.008 0.1608 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0492 0.108
Entamoeba histolytica hexokinase 1 0.008 0.1608 0.5
Trypanosoma brucei hexokinase 0.008 0.1608 0.5
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0365 1 0.5
Onchocerca volvulus 0.008 0.1608 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0492 0.108
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0365 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0042 0.0492 0.108
Brugia malayi Hexokinase family protein 0.008 0.1608 0.3529
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0365 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0492 0.108
Plasmodium falciparum enoyl-acyl carrier reductase 0.0365 1 1
Trichomonas vaginalis hypothetical protein 0.0365 1 0.5
Loa Loa (eye worm) hexokinase type II 0.008 0.1608 0.3529
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0042 0.0492 0.108
Leishmania major hexokinase, putative 0.008 0.1608 0.5
Onchocerca volvulus Hexokinase homolog 0.005 0.073 0.2127
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0042 0.0492 0.108
Brugia malayi Muscleblind-like protein 0.018 0.4556 1
Loa Loa (eye worm) hexokinase 0.008 0.1608 0.3529
Trypanosoma cruzi hexokinase, putative 0.008 0.1608 0.5
Loa Loa (eye worm) hexokinase 0.005 0.073 0.1601
Brugia malayi Hexokinase family protein 0.005 0.073 0.1601
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0042 0.0492 0.108
Brugia malayi nuclear receptor NHR-88 0.0042 0.0492 0.108
Loa Loa (eye worm) hypothetical protein 0.018 0.4556 1
Treponema pallidum hexokinase (hxk) 0.008 0.1608 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0492 0.108
Leishmania major hexokinase, putative 0.008 0.1608 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0042 0.0492 0.108
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0042 0.0492 0.108
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0042 0.0492 0.108
Onchocerca volvulus 0.008 0.1608 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0365 1 0.5
Onchocerca volvulus 0.008 0.1608 1
Echinococcus granulosus muscleblind protein 0.018 0.4556 1
Echinococcus multilocularis hexokinase 0.008 0.1608 0.2746
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0042 0.0492 0.108
Brugia malayi Steroid receptor seven-up type 2 0.0042 0.0492 0.108
Loa Loa (eye worm) hypothetical protein 0.0042 0.0492 0.108
Loa Loa (eye worm) hypothetical protein 0.0042 0.0492 0.108
Brugia malayi hexokinase 0.008 0.1608 0.3529
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0042 0.0492 0.108
Entamoeba histolytica hexokinase 2 0.008 0.1608 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0042 0.0492 0.108
Echinococcus multilocularis hexokinase type 2 0.008 0.1608 0.2746
Loa Loa (eye worm) hypothetical protein 0.0042 0.0492 0.108
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0365 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0042 0.0492 0.108
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0042 0.0492 0.108
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0365 1 1
Echinococcus granulosus hexokinase 0.008 0.1608 0.2746
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0042 0.0492 0.108
Loa Loa (eye worm) hypothetical protein 0.0042 0.0492 0.108
Brugia malayi steroid hormone receptor 0.0042 0.0492 0.108
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0042 0.0492 0.108
Onchocerca volvulus 0.005 0.073 0.2127
Schistosoma mansoni hexokinase 0.008 0.1608 1
Loa Loa (eye worm) hypothetical protein 0.018 0.4556 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0042 0.0492 0.108
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0042 0.0492 0.108
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0042 0.0492 0.108
Loa Loa (eye worm) steroid hormone receptor 0.0042 0.0492 0.108
Brugia malayi photoreceptor-specific nuclear receptor 0.0042 0.0492 0.108
Echinococcus multilocularis hexokinase 0.008 0.1608 0.2746
Echinococcus multilocularis hexokinase 0.008 0.1608 0.2746
Echinococcus multilocularis muscleblind protein 0.018 0.4556 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0042 0.0492 0.108

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.5012 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 10 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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 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) 22.3872 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 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) 28.1838 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) 29.0929 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) 35.4813 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) 70.7946 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991] 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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