Detailed information for compound 1648128

Basic information

Technical information
  • TDR Targets ID: 1648128
  • Name: 4-(tert-butylamino)-3-nitrothiochromen-2-one
  • MW: 278.327 | Formula: C13H14N2O3S
  • H donors: 1 H acceptors: 3 LogP: 3.73 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1c(=O)sc2c(c1NC(C)(C)C)cccc2
  • InChi: 1S/C13H14N2O3S/c1-13(2,3)14-10-8-6-4-5-7-9(8)19-12(16)11(10)15(17)18/h4-7,14H,1-3H3
  • InChiKey: JQPWOBXIQLKLFG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(tert-butylamino)-3-nitro-thiochromen-2-one
  • 4-(tert-butylamino)-3-nitro-2-thiochromenone
  • SMR000281323
  • MLS000711556
  • 4-tert-Butylamino-3-nitro-thiochromen-2-one
  • BAS 01256159
  • ZINC03897546
  • Oprea1_496549

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma 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
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica hypothetical protein, conserved domain containing 0.0031 0 0.5
Toxoplasma gondii histone lysine methyltransferase, SET, putative 0.0031 0 0.5
Leishmania major hypothetical protein, conserved 0.0031 0 0.5
Toxoplasma gondii histone lysine methyltransferase, SET, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Toxoplasma gondii histone lysine methyltransferase, SET, putative 0.0031 0 0.5
Entamoeba histolytica hypothetical protein 0.0031 0 0.5
Echinococcus granulosus histone lysine N methyltransferase Ez 0.2 1 1
Leishmania major hypothetical protein, conserved 0.0031 0 0.5
Trichomonas vaginalis PHD finger protein, putative 0.0031 0 0.5
Toxoplasma gondii histone lysine methyltransferase, SET, putative 0.0031 0 0.5
Toxoplasma gondii histone lysine methyltransferase, SET, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Toxoplasma gondii histone lysine methyltransferase SET2 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Onchocerca volvulus 0.0182 0.0769 1
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0 0.5
Leishmania major hypothetical protein, conserved 0.0031 0 0.5
Toxoplasma gondii histone lysine methyltransferase SET8 0.0031 0 0.5
Trypanosoma brucei SET domain containing protein, putative 0.0031 0 0.5
Trichomonas vaginalis mixed-lineage leukemia protein, mll, putative 0.0031 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0031 0 0.5
Entamoeba histolytica hypothetical protein 0.0031 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0 0.5
Trypanosoma brucei SET domain containing protein, putative 0.0031 0 0.5
Plasmodium vivax SET domain protein, putative 0.0031 0 0.5
Toxoplasma gondii histone lysine methyltransferase, SET, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma brucei SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma brucei SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0 0.5
Trypanosoma brucei SET domain containing protein, putative 0.0031 0 0.5
Toxoplasma gondii histone lysine methyltransferase, SET, putative 0.0031 0 0.5
Trypanosoma cruzi TPR repeat/SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma brucei SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Plasmodium vivax SET domain containing protein 0.0031 0 0.5
Leishmania major hypothetical protein, conserved 0.0031 0 0.5
Trypanosoma brucei SET domain containing protein, putative 0.0031 0 0.5
Brugia malayi hypothetical protein 0.0182 0.0769 0.0769
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma brucei D-ala D-ala ligase C-terminus/SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma brucei SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma brucei TPR repeat/SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Trichomonas vaginalis PHD finger protein, putative 0.0031 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Loa Loa (eye worm) SET domain-containing protein 0.2 1 1
Chlamydia trachomatis hypothetical protein 0.0031 0 0.5
Schistosoma mansoni enhancer of zeste ezh 0.2 1 1
Echinococcus multilocularis histone lysine N methyltransferase E(z) 0.2 1 1
Trypanosoma cruzi TPR repeat/SET domain containing protein, putative 0.0031 0 0.5
Leishmania major hypothetical protein, conserved 0.0031 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0031 0 0.5
Trypanosoma brucei SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma brucei ATP-grasp domain containing protein, putative 0.0031 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0 0.5
Leishmania major hypothetical protein, conserved 0.0031 0 0.5
Toxoplasma gondii histone lysine methyltransferase, SET, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Leishmania major hypothetical protein, conserved 0.0031 0 0.5
Leishmania major hypothetical protein, conserved 0.0031 0 0.5
Giardia lamblia Set-2, putative 0.0031 0 0.5
Trypanosoma brucei SET domain containing protein, putative 0.0031 0 0.5
Leishmania major hypothetical protein, conserved 0.0031 0 0.5
Trypanosoma brucei SET domain containing protein, putative 0.0031 0 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0031 0 0.5
Leishmania major hypothetical protein, conserved 0.0031 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0031 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0 0.5
Giardia lamblia Hypothetical protein 0.0031 0 0.5
Trypanosoma brucei predicted SET domain protein 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Leishmania major hypothetical protein, conserved 0.0031 0 0.5
Toxoplasma gondii apical complex lysine methyltransferase 0.0031 0 0.5
Trypanosoma brucei SET domain containing protein, putative 0.0031 0 0.5
Leishmania major hypothetical protein, conserved 0.0031 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0031 0 0.5
Trypanosoma brucei SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Plasmodium falciparum histone-lysine N-methyltransferase, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0 0.5
Plasmodium falciparum histone-lysine N-methyltransferase SET2 0.0031 0 0.5
Leishmania major hypothetical protein, conserved 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Plasmodium vivax histone-lysine N-methyltransferase, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Leishmania major hypothetical protein, conserved 0.0031 0 0.5
Giardia lamblia Histone methyltransferase HMT1 0.0031 0 0.5
Trypanosoma brucei SET domain containing protein, putative 0.0031 0 0.5
Leishmania major hypothetical protein, conserved 0.0031 0 0.5
Plasmodium falciparum histone-lysine N-methyltransferase SET7 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Leishmania major hypothetical protein, conserved 0.0031 0 0.5
Plasmodium falciparum histone-lysine N-methyltransferase, putative 0.0031 0 0.5
Trypanosoma cruzi TPR repeat/SET domain containing protein, putative 0.0031 0 0.5
Leishmania major SET domain protein, putative 0.0031 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0 0.5
Trypanosoma cruzi D-ala D-ala ligase C-terminus/SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Leishmania major hypothetical protein, conserved 0.0031 0 0.5
Trypanosoma brucei SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma brucei TPR repeat/SET domain containing protein, putative 0.0031 0 0.5
Entamoeba histolytica hypothetical protein 0.0031 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0031 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0 0.5
Plasmodium falciparum SET domain protein, putative 0.0031 0 0.5
Plasmodium vivax SET domain containing protein 0.0031 0 0.5
Trichomonas vaginalis set domain proteins, putative 0.0031 0 0.5
Leishmania major hypothetical protein, conserved 0.0031 0 0.5
Trypanosoma brucei SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Leishmania major hypothetical protein, conserved 0.0031 0 0.5
Trypanosoma cruzi D-ala D-ala ligase C-terminus/SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0 0.5
Toxoplasma gondii histone lysine methyltransferase, SET, putative 0.0031 0 0.5
Trypanosoma brucei SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Plasmodium vivax SET domain protein, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Trichomonas vaginalis mixed-lineage leukemia protein, mll, putative 0.0031 0 0.5
Plasmodium vivax variant-silencing SET protein, putative 0.0031 0 0.5
Trypanosoma cruzi ATP-grasp domain containing protein, putative 0.0031 0 0.5
Trypanosoma cruzi TPR repeat/SET domain containing protein, putative 0.0031 0 0.5
Giardia lamblia Histone methyltransferase HMT2 0.0031 0 0.5
Plasmodium falciparum SET domain protein, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0031 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0182 0.0769 0.0769
Leishmania major hypothetical protein, conserved 0.0031 0 0.5
Leishmania major hypothetical protein, conserved 0.0031 0 0.5
Toxoplasma gondii histone lysine methyltransferase, SET, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Giardia lamblia Hypothetical protein 0.0031 0 0.5
Trypanosoma brucei SET domain containing protein, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0031 0 0.5
Leishmania major hypothetical protein, conserved 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Giardia lamblia hypothetical protein 0.0031 0 0.5
Plasmodium vivax SET domain protein, putative 0.0031 0 0.5
Trichomonas vaginalis mixed-lineage leukemia protein, mll, putative 0.0031 0 0.5
Trypanosoma cruzi SET domain containing protein, putative 0.0031 0 0.5
Plasmodium vivax SET domain protein, putative 0.0031 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0 0.5
Leishmania major hypothetical protein, conserved 0.0031 0 0.5
Trypanosoma brucei SET domain containing protein, putative 0.0031 0 0.5
Leishmania major hypothetical protein, conserved 0.0031 0 0.5
Trypanosoma brucei conserved protein, unknown function 0.0031 0 0.5
Trypanosoma brucei SET domain containing protein, putative 0.0031 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.2818 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 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) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] 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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