Detailed information for compound 1516678
Basic information
Technical information
- TDR Targets ID: 1516678
- Name: 2-methyl-1,2-benzothiazol-3-one
- MW: 165.212 | Formula: C8H7NOS
-
H donors: 0
H acceptors: 1
LogP: 1.46
Rotable bonds: 0
Rule of 5 violations (Lipinski): 1 - SMILES: Cn1sc2c(c1=O)cccc2
- InChi: 1S/C8H7NOS/c1-9-8(10)6-4-2-3-5-7(6)11-9/h2-5H,1H3
- InChiKey: RDWXSJCICPOOKO-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2527-66-4
- NSC520046
- 1,2-benzisothiazol-3(2H)-one, 2-methyl-
- 2-methyl-1,2-benzisothiazol-3(2H)-one
- InChI=1/C8H7NOS/c1-9-8(10)6-4-2-3-5-7(6)11-9/h2-5H,1H
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glycoprotein hormones, alpha polypeptide | Starlite/ChEMBL | No references |
| Plasmodium berghei | glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase, putative | Starlite/ChEMBL | No references |
| Homo sapiens | SMAD family member 2 | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D | Starlite/ChEMBL | No references |
| Homo sapiens | polo-like kinase 1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | MH2 domain containing protein | SMAD family member 2 | 467 aa | 405 aa | 31.6 % |
| 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 |
|---|---|---|---|---|
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.523 | 0.8706 |
| Echinococcus granulosus | glucose 6 phosphate 1 dehydrogenase | 0.0113 | 0.5128 | 0.9611 |
| Leishmania major | protein kinase, putative,polo-like protein kinase, putative | 0.0114 | 0.523 | 1 |
| Loa Loa (eye worm) | glucose-6-phosphate dehydrogenase | 0.0113 | 0.5128 | 0.3407 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.523 | 0.8706 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.523 | 0.8706 |
| Trypanosoma cruzi | polo-like protein kinase, putative | 0.0114 | 0.523 | 1 |
| Mycobacterium ulcerans | glucose-6-phosphate 1-dehydrogenase | 0.0113 | 0.5128 | 1 |
| Echinococcus multilocularis | serine:threonine protein kinase PLK1 | 0.0114 | 0.523 | 1 |
| Toxoplasma gondii | glucose-6-phosphate 1-dehydrogenase | 0.0123 | 0.5827 | 1 |
| Treponema pallidum | glucose-6-phosphate 1-dehydrogenase | 0.0113 | 0.5128 | 0.5 |
| Echinococcus granulosus | serine:threonine protein kinase PLK1 | 0.0114 | 0.523 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.523 | 0.8706 |
| Brugia malayi | serine/threonine-protein kinase plk-2 | 0.0114 | 0.523 | 0.3545 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0114 | 0.523 | 1 |
| Echinococcus multilocularis | glucose 6 phosphate 1 dehydrogenase | 0.0113 | 0.5128 | 0.9611 |
| Trichomonas vaginalis | glucosamine-6-phosphate isomerase, putative | 0.0123 | 0.5827 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.261 | 0.3302 |
| Chlamydia trachomatis | glucose-6-phosphate 1-dehydrogenase | 0.0113 | 0.5128 | 0.5 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 0.7329 | 0.6385 |
| Trypanosoma brucei | polo-like protein kinase | 0.0114 | 0.523 | 1 |
| Brugia malayi | glucose-6-phosphate dehydrogenase | 0.0113 | 0.5128 | 0.3407 |
| Trypanosoma cruzi | polo-like protein kinase, putative | 0.0114 | 0.523 | 1 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 0.7329 | 0.6385 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.261 | 0.3302 |
| Trichomonas vaginalis | 6-phosphogluconolactonase, putative | 0.0123 | 0.5827 | 1 |
| Brugia malayi | MH2 domain containing protein | 0.0144 | 0.7329 | 0.6385 |
| Plasmodium vivax | glucose-6-phosphate 1-dehydrogenase, putative | 0.0123 | 0.5827 | 0.5 |
| Loa Loa (eye worm) | PLK/PLK1 protein kinase | 0.0114 | 0.523 | 0.3545 |
| Plasmodium falciparum | glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | 0.0123 | 0.5827 | 1 |
| Entamoeba histolytica | serine/threonine protein kinase, putative | 0.0114 | 0.523 | 0.5 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.523 | 0.8706 |
| Trichomonas vaginalis | glucosamine-6-phosphate isomerase, putative | 0.0123 | 0.5827 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.261 | 0.3302 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.523 | 0.8706 |
| Schistosoma mansoni | glucose-6-phosphate 1-dehydrogenase | 0.0113 | 0.5128 | 0.974 |
| Giardia lamblia | Glucose-6-phosphate 1-dehydrogenase | 0.0123 | 0.5827 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.261 | 0.3302 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.261 | 0.3302 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.523 | 0.8706 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | > 91.225 uM | PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) | ChEMBL. | No reference |
| IC50 (functional) | = 5.82 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] | ChEMBL. | No reference |
| IC50 (functional) | > 25 uM | PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951] | ChEMBL. | No reference |
| IC50 (functional) | = 37.3 uM | PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] | ChEMBL. | No reference |
| IC50 (functional) | = 39.5 uM | PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] | ChEMBL. | No reference |
| IC50 (binding) | = 42.39 uM | Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis | ChEMBL. | 23632366 |
| IC50 (functional) | = 52.3 uM | PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] | ChEMBL. | No reference |
| Potency (functional) | 4.4668 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 4.7444 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) | 12.5893 uM | PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 17.7828 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) | 22.3872 uM | PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 23.1093 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) | 28.1838 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 28.1838 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) | 39.8107 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) | 39.8107 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) | 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.
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
- ChEMBL: CHEMBL1710047
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.