Detailed information for compound 1279083

Basic information

Technical information
  • TDR Targets ID: 1279083
  • Name: 1-(1,3-benzothiazol-2-ylsulfanyl)propan-2-one
  • MW: 223.315 | Formula: C10H9NOS2
  • H donors: 0 H acceptors: 2 LogP: 2.98 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)CSc1nc2c(s1)cccc2
  • InChi: 1S/C10H9NOS2/c1-7(12)6-13-10-11-8-4-2-3-5-9(8)14-10/h2-5H,6H2,1H3
  • InChiKey: YKOPAUBBWPNUKT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(1,3-benzothiazol-2-ylthio)propan-2-one
  • 1-(1,3-benzothiazol-2-ylthio)acetone
  • 23385-34-4
  • MLS000523578
  • SMR000122651
  • ST5250492
  • 1-(Benzothiazol-2-ylsulfanyl)-propan-2-one
  • BAS 01290592
  • NSC74267
  • 1-(Benzthiazol-2-ylthio)-propan-2-one
  • 1-(1,3-Benzothiazol-2-ylsulfanyl)acetone
  • ZINC00127565
  • CBDivE_015275

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0096 0.0558 0.0526
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Schistosoma mansoni hypothetical protein 0.0136 0.0985 1
Brugia malayi Matrixin family protein 0.0096 0.0558 0.0756
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0116 0.078 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Loa Loa (eye worm) matrixin family protein 0.0212 0.1802 0.2256
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0116 0.078 0.1058
Mycobacterium leprae PROBABLE HYDROLASE 0.0116 0.078 0.5
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0096 0.0558 0.5663
Brugia malayi Matrixin family protein 0.0096 0.0558 0.0756
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0179 0.0243
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0179 0.0243
Onchocerca volvulus Matrix metalloproteinase homolog 0.0212 0.1802 1
Loa Loa (eye worm) matrixin family protein 0.0231 0.2006 0.254
Brugia malayi Angiotensin-converting enzyme family protein 0.0733 0.7373 1
Loa Loa (eye worm) matrix metalloproteinase 0.0096 0.0558 0.0526
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0348 0.3251 1
Mycobacterium ulcerans hydrolase 0.0116 0.078 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0348 0.3251 0.3251
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0733 0.7373 1
Onchocerca volvulus 0.0136 0.0985 0.3431
Onchocerca volvulus Matrilysin homolog 0.0212 0.1802 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.078 0.0836
Brugia malayi Hemopexin family protein 0.0136 0.0985 0.1335
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Wolbachia endosymbiont of Brugia malayi extracellular metallopeptidase 0.0358 0.3358 0.5
Brugia malayi Matrixin family protein 0.0096 0.0558 0.0756
Brugia malayi Matrixin family protein 0.0096 0.0558 0.0756
Loa Loa (eye worm) hypothetical protein 0.0096 0.0558 0.0526
Brugia malayi Matrixin family protein 0.0231 0.2006 0.2721
Loa Loa (eye worm) hypothetical protein 0.0096 0.0558 0.0526

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 uM PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.0657 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) 5.6234 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 18.3564 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) 22.3872 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) 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 (binding) = 28.1838 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 for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 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) 39.8107 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) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 39.8107 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

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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