Detailed information for compound 1390711

Basic information

Technical information
  • TDR Targets ID: 1390711
  • Name: 6-bromo-2-oxochromene-3-carbothioamide
  • MW: 284.129 | Formula: C10H6BrNO2S
  • H donors: 1 H acceptors: 1 LogP: 2.84 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=S)c1cc2cc(Br)ccc2oc1=O
  • InChi: 1S/C10H6BrNO2S/c11-6-1-2-8-5(3-6)4-7(9(12)15)10(13)14-8/h1-4H,(H2,12,15)
  • InChiKey: KQFPMTHDZLPRKW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-bromo-2-oxo-chromene-3-carbothioamide
  • 6-bromo-2-oxo-3-chromenecarbothioamide
  • 6-bromo-2-keto-chromene-3-carbothioamide
  • SMR000212991
  • STOCK1S-26814
  • Oprea1_120655
  • ZINC00325074
  • 6-Bromo-2-oxo-2H-chromene-3-carbothioic acid amide
  • MLS000589542

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SUMO1/sentrin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_127954 All targets in OG5_127954
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii Ulp1 protease family, C-terminal catalytic domain-containing protein Get druggable targets OG5_127954 All targets in OG5_127954
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Theileria parva hypothetical protein Get druggable targets OG5_127954 All targets in OG5_127954
Plasmodium berghei sentrin-specific protease 1, putative Get druggable targets OG5_127954 All targets in OG5_127954
Candida albicans one of three potential ubiquitin-like protein-specific protease genes Get druggable targets OG5_127954 All targets in OG5_127954
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Neospora caninum hypothetical protein Get druggable targets OG5_127954 All targets in OG5_127954
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase Get druggable targets OG5_127954 All targets in OG5_127954
Echinococcus multilocularis sentrin specific protease 1 Get druggable targets OG5_127954 All targets in OG5_127954
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus sentrin specific protease 1 Get druggable targets OG5_127954 All targets in OG5_127954
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium yoelii similar to sentrin/SUMO-specific protease Get druggable targets OG5_127954 All targets in OG5_127954
Babesia bovis ulp1 protease family, C-terminal catalytic domain containing protein Get druggable targets OG5_127954 All targets in OG5_127954
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127954 All targets in OG5_127954
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K08592 sentrin-specific protease 1, putative Get druggable targets OG5_127954 All targets in OG5_127954
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium falciparum sentrin-specific protease 1 Get druggable targets OG5_127954 All targets in OG5_127954
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein Get druggable targets OG5_127954 All targets in OG5_127954
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni family C48 unassigned peptidase (C48 family) Get druggable targets OG5_127954 All targets in OG5_127954
Candida albicans one of three potential ubiquitin-like protein-specific protease genes Get druggable targets OG5_127954 All targets in OG5_127954
Plasmodium knowlesi sentrin-specific protease 1, putative Get druggable targets OG5_127954 All targets in OG5_127954
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein Get druggable targets OG5_127954 All targets in OG5_127954
Plasmodium vivax sentrin-specific protease 1, putative Get druggable targets OG5_127954 All targets in OG5_127954
Schistosoma mansoni family C48 unassigned peptidase (C48 family) Get druggable targets OG5_127954 All targets in OG5_127954
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Cryptosporidium parvum ULP1 like chllamydin domain containing protease Get druggable targets OG5_127954 All targets in OG5_127954
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.3634 0.3634
Loa Loa (eye worm) hypothetical protein 0.0016 0.0201 0.0201
Trypanosoma cruzi hypothetical protein 0.0016 0.0201 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.3634 0.5
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0056 0.262 0.7208
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0056 0.262 1
Loa Loa (eye worm) Ulp1 protease 0.0016 0.0201 0.0201
Plasmodium falciparum sentrin-specific protease 1 0.0056 0.262 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.3634 1
Trypanosoma cruzi SUMO1/Ulp2, putative 0.0016 0.0201 0.5
Echinococcus multilocularis sentrin specific protease 8 0.0016 0.0201 0.0201
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.3634 0.5
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0056 0.262 1
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0016 0.0201 0.0552
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0056 0.262 0.7208
Loa Loa (eye worm) Ulp1 protease 0.0016 0.0201 0.0201
Echinococcus multilocularis muscleblind protein 0.018 1 1
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0016 0.0201 0.0201
Onchocerca volvulus 0.0016 0.0201 1
Echinococcus granulosus sentrin specific protease 1 0.0056 0.262 0.262
Echinococcus multilocularis sentrin specific protease 7 0.0016 0.0201 0.0201
Echinococcus granulosus sentrin specific protease 8 0.0016 0.0201 0.0201
Echinococcus multilocularis sentrin specific protease 1 0.0056 0.262 0.262
Giardia lamblia Sentrin specific protease, putative 0.0016 0.0201 0.5
Plasmodium vivax sentrin-specific protease 1, putative 0.0056 0.262 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C48, putative 0.0016 0.0201 0.5
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0016 0.0201 0.0552
Echinococcus multilocularis muscleblind protein 1 0.018 1 1
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0016 0.0201 0.0201
Chlamydia trachomatis deubiquitinase/deneddylase Dub1 0.0016 0.0201 0.5
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Toxoplasma gondii Ulp1 protease family, C-terminal catalytic domain-containing protein 0.0056 0.262 0.7045
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0016 0.0201 0.0201
Chlamydia trachomatis deubiquitinase/deneddylase Dub2 0.0016 0.0201 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.3634 1
Trypanosoma brucei SUMO1/Ulp2, putative 0.0016 0.0201 0.5
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0056 0.262 0.262
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.3634 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.3634 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.3634 0.3634
Loa Loa (eye worm) hypothetical protein 0.0016 0.0201 0.0201
Echinococcus granulosus sentrin specific protease 7 0.0016 0.0201 0.0201
Loa Loa (eye worm) hypothetical protein 0.0056 0.262 0.262
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.3634 0.5
Echinococcus granulosus muscleblind protein 0.018 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.3634 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 3.31 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 5.2 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (binding) 3.5481 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] 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

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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