| ID Source | ID |
|---|---|
| PubMed CID | 22416235 |
| CHEMBL ID | 1406130 |
| CHEBI ID | 92567 |
| SCHEMBL ID | 1900805 |
| Synonym |
|---|
| MLS-0315921.0002 |
| MLS-0315921.0001 , |
| ml089 |
| MLS002460495 |
| smr001382700 |
| KUC103650N |
| CHEMBL1406130 |
| SCHEMBL1900805 |
| BRD-K32656671-001-07-9 |
| HMS2204O11 |
| HMS3327N02 |
| 5-fluoro-2-phenyl-1,2-benzothiazol-3-one |
| 5-fluoranyl-2-phenyl-1,2-benzothiazol-3-one |
| bdbm46057 |
| cid_22416235 |
| CHEBI:92567 |
| Q27164289 |
| EX-A7196 |
| 1306638-12-9 |
| CS-0168855 |
| HY-138802 |
| Excerpt | Reference | Relevance |
|---|---|---|
| " The most promising compounds were also profiled for bioavailability parameters, including metabolic stability, plasma stability, and permeability." | ( Potent, selective, and orally available benzoisothiazolone phosphomannose isomerase inhibitors as probes for congenital disorder of glycosylation Ia. Bravo, Y; Brown, B; Cosford, ND; Dahl, R; Dhanya, RP; Freeze, HH; Hedrick, M; Ichikawa, M; Mangravita-Novo, A; Rascon, J; Sergienko, E; Sharma, V; Smith, LH; Stonich, D; Su, Y; Vicchiarelli, M; Yang, L, 2011) | 0.37 |
| Excerpt | Relevance | Reference |
|---|---|---|
| " The pharmacokinetic profile of a representative of this series (compound 19; ML089) was also assessed, demonstrating the potential of this series for in vivo efficacy when dosed orally in disease models." | ( Potent, selective, and orally available benzoisothiazolone phosphomannose isomerase inhibitors as probes for congenital disorder of glycosylation Ia. Bravo, Y; Brown, B; Cosford, ND; Dahl, R; Dhanya, RP; Freeze, HH; Hedrick, M; Ichikawa, M; Mangravita-Novo, A; Rascon, J; Sergienko, E; Sharma, V; Smith, LH; Stonich, D; Su, Y; Vicchiarelli, M; Yang, L, 2011) | 0.37 |
| Class | Description |
|---|---|
| benzothiazoles | |
| [compound class information is derived from Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res] | |
| Protein | Taxonomy | Measurement | Average (µ) | Min (ref.) | Avg (ref.) | Max (ref.) | Bioassay(s) |
|---|---|---|---|---|---|---|---|
| Chain A, JmjC domain-containing histone demethylation protein 3A | Homo sapiens (human) | Potency | 8.9125 | 0.6310 | 35.7641 | 100.0000 | AID504339 |
| Luciferase | Photinus pyralis (common eastern firefly) | Potency | 19.9526 | 0.0072 | 15.7588 | 89.3584 | AID588342 |
| thioredoxin reductase | Rattus norvegicus (Norway rat) | Potency | 50.1187 | 0.1000 | 20.8793 | 79.4328 | AID588453 |
| ATAD5 protein, partial | Homo sapiens (human) | Potency | 23.0999 | 0.0041 | 10.8903 | 31.5287 | AID504467 |
| GLS protein | Homo sapiens (human) | Potency | 7.0795 | 0.3548 | 7.9355 | 39.8107 | AID624170 |
| TDP1 protein | Homo sapiens (human) | Potency | 1.9476 | 0.0008 | 11.3822 | 44.6684 | AID686978; AID686979 |
| Smad3 | Homo sapiens (human) | Potency | 11.2202 | 0.0052 | 7.8098 | 29.0929 | AID588855 |
| hypothetical protein, conserved | Trypanosoma brucei | Potency | 5.0119 | 0.2239 | 11.2451 | 35.4813 | AID624173 |
| bromodomain adjacent to zinc finger domain 2B | Homo sapiens (human) | Potency | 10.0000 | 0.7079 | 36.9043 | 89.1251 | AID504333 |
| P53 | Homo sapiens (human) | Potency | 79.4328 | 0.0731 | 9.6858 | 31.6228 | AID504706 |
| IDH1 | Homo sapiens (human) | Potency | 29.0929 | 0.0052 | 10.8652 | 35.4813 | AID686970 |
| vitamin D3 receptor isoform VDRA | Homo sapiens (human) | Potency | 19.9526 | 0.3548 | 28.0659 | 89.1251 | AID504847 |
| parathyroid hormone/parathyroid hormone-related peptide receptor precursor | Homo sapiens (human) | Potency | 8.9125 | 3.5481 | 19.5427 | 44.6684 | AID743266 |
| flap endonuclease 1 | Homo sapiens (human) | Potency | 79.4328 | 0.1337 | 25.4129 | 89.1251 | AID588795 |
| serine/threonine-protein kinase PLK1 | Homo sapiens (human) | Potency | 1.0621 | 0.1683 | 16.4040 | 67.0158 | AID720504 |
| urokinase-type plasminogen activator precursor | Mus musculus (house mouse) | Potency | 8.9125 | 0.1585 | 5.2879 | 12.5893 | AID540303 |
| plasminogen precursor | Mus musculus (house mouse) | Potency | 8.9125 | 0.1585 | 5.2879 | 12.5893 | AID540303 |
| urokinase plasminogen activator surface receptor precursor | Mus musculus (house mouse) | Potency | 8.9125 | 0.1585 | 5.2879 | 12.5893 | AID540303 |
| geminin | Homo sapiens (human) | Potency | 29.0929 | 0.0046 | 11.3741 | 33.4983 | AID624296; AID624297 |
| Vpr | Human immunodeficiency virus 1 | Potency | 11.2202 | 1.5849 | 19.6264 | 63.0957 | AID651644 |
| histone acetyltransferase KAT2A isoform 1 | Homo sapiens (human) | Potency | 1.1220 | 0.2512 | 15.8432 | 39.8107 | AID504327 |
| Glycoprotein hormones alpha chain | Homo sapiens (human) | Potency | 12.5893 | 4.4668 | 8.3448 | 10.0000 | AID624291 |
| Alpha-synuclein | Homo sapiens (human) | Potency | 35.4813 | 0.5623 | 9.3985 | 25.1189 | AID652106 |
| TAR DNA-binding protein 43 | Homo sapiens (human) | Potency | 3.1623 | 1.7783 | 16.2081 | 35.4813 | AID652104 |
| ATP-dependent phosphofructokinase | Trypanosoma brucei brucei TREU927 | Potency | 19.1658 | 0.0601 | 10.7453 | 37.9330 | AID485367; AID504636; AID504637 |
| [prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023] | |||||||
| Protein | Taxonomy | Measurement | Average | Min (ref.) | Avg (ref.) | Max (ref.) | Bioassay(s) |
|---|---|---|---|---|---|---|---|
| MPI protein | Homo sapiens (human) | IC50 (µMol) | 1.2500 | 0.1900 | 13.8256 | 50.1000 | AID1535 |
| toll-like receptor 9 | Homo sapiens (human) | IC50 (µMol) | 12.0510 | 1.8690 | 5.4371 | 9.2420 | AID588340 |
| hexokinase | Trypanosoma brucei brucei TREU927 | IC50 (µMol) | 1.0300 | 0.2008 | 4.6024 | 22.3780 | AID2230 |
| caspase recruitment domain family, member 15 | Homo sapiens (human) | IC50 (µMol) | 4.5920 | 0.6215 | 4.0504 | 6.6330 | AID651553 |
| phosphomannomutase 2 | Homo sapiens (human) | IC50 (µMol) | 88.3000 | 0.6720 | 34.7838 | 97.3000 | AID1655 |
| alkaline phosphatase, tissue-nonspecific isozyme isoform 1 preproprotein | Homo sapiens (human) | IC50 (µMol) | 100.0000 | 0.1250 | 16.2603 | 74.8000 | AID1056 |
| rac GTPase-activating protein 1 isoform a | Homo sapiens (human) | IC50 (µMol) | 4.1080 | 0.6902 | 0.8145 | 0.9388 | AID652153 |
| phosphoethanolamine/phosphocholine phosphatase isoform 1 | Homo sapiens (human) | IC50 (µMol) | 0.7920 | 0.1110 | 0.5769 | 0.9410 | AID1666 |
| receptor-interacting serine/threonine-protein kinase 2 isoform 1 | Homo sapiens (human) | IC50 (µMol) | 4.5920 | 0.6215 | 4.0504 | 6.6330 | AID651553 |
| rac GTPase-activating protein 1 isoform a | Homo sapiens (human) | IC50 (µMol) | 35.5000 | 7.3900 | 57.8904 | 301.2400 | AID624330 |
| DNA dC->dU-editing enzyme APOBEC-3G isoform 1 | Homo sapiens (human) | IC50 (µMol) | 8.8200 | 0.2700 | 26.3638 | 100.0000 | AID504719 |
| DNA dC->dU-editing enzyme APOBEC-3A isoform a | Homo sapiens (human) | IC50 (µMol) | 100.0000 | 1.4800 | 14.5267 | 61.2000 | AID504722 |
| Phosphomannomutase 2 | Homo sapiens (human) | IC50 (µMol) | 80.0000 | 5.2000 | 5.2000 | 5.2000 | AID597375 |
| Neutrophil elastase | Homo sapiens (human) | IC50 (µMol) | 1.0300 | 0.0063 | 2.0734 | 22.3780 | AID2230 |
| Mannose-6-phosphate isomerase | Homo sapiens (human) | IC50 (µMol) | 1.3000 | 0.7100 | 3.3175 | 6.4000 | AID597374 |
| Beta lactamase (plasmid) | Pseudomonas aeruginosa | IC50 (µMol) | 23.3815 | 0.7091 | 5.0549 | 7.7510 | AID588341; AID651552 |
| [prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023] | |||||||
| Protein | Taxonomy | Measurement | Average | Min (ref.) | Avg (ref.) | Max (ref.) | Bioassay(s) |
|---|---|---|---|---|---|---|---|
| MSRA protein | Bos taurus (cattle) | EC50 (µMol) | 103.8220 | 3.6370 | 4.0500 | 4.4630 | AID623963 |
| [prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023] | |||||||
| Protein | Taxonomy | Measurement | Average | Min (ref.) | Avg (ref.) | Max (ref.) | Bioassay(s) |
|---|---|---|---|---|---|---|---|
| hypothetical protein CAALFM_CR05890CA | Candida albicans SC5314 | AC50 | 1.8100 | 1.5500 | 13.0038 | 54.7000 | AID588764 |
| H3 histone acetyltransferase | Candida albicans SC5314 | AC50 | 1.8100 | 1.5500 | 13.0038 | 54.7000 | AID588764 |
| [prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023] | |||||||
| Assay ID | Title | Year | Journal | Article |
|---|---|---|---|---|
| AID597381 | AUC (0 to t) in C57BL/6 mouse at 20 mg/kg, po | 2011 | Journal of medicinal chemistry, May-26, Volume: 54, Issue:10 | Potent, selective, and orally available benzoisothiazolone phosphomannose isomerase inhibitors as probes for congenital disorder of glycosylation Ia. |
| AID597370 | Metabolic stability of the compound in rat liver S9 fraction at 10 uM after 2 hrs by LCMS analysis in presence of GSH transferase | 2011 | Journal of medicinal chemistry, May-26, Volume: 54, Issue:10 | Potent, selective, and orally available benzoisothiazolone phosphomannose isomerase inhibitors as probes for congenital disorder of glycosylation Ia. |
| AID597369 | Metabolic stability of the compound in mouse plasma assessed as compound remaining at 10 uM after 3 hrs by LC/MS/MS analysis | 2011 | Journal of medicinal chemistry, May-26, Volume: 54, Issue:10 | Potent, selective, and orally available benzoisothiazolone phosphomannose isomerase inhibitors as probes for congenital disorder of glycosylation Ia. |
| AID597375 | Inhibition of human purified PMM2 | 2011 | Journal of medicinal chemistry, May-26, Volume: 54, Issue:10 | Potent, selective, and orally available benzoisothiazolone phosphomannose isomerase inhibitors as probes for congenital disorder of glycosylation Ia. |
| AID597383 | Oral bioavailability in C57BL/6 mouse at 20 mg/kg | 2011 | Journal of medicinal chemistry, May-26, Volume: 54, Issue:10 | Potent, selective, and orally available benzoisothiazolone phosphomannose isomerase inhibitors as probes for congenital disorder of glycosylation Ia. |
| AID597380 | Tmax in C57BL/6 mouse at 20 mg/kg, po | 2011 | Journal of medicinal chemistry, May-26, Volume: 54, Issue:10 | Potent, selective, and orally available benzoisothiazolone phosphomannose isomerase inhibitors as probes for congenital disorder of glycosylation Ia. |
| AID597377 | Inhibition of phosphomannose isomerase in human HeLa cells assessed as incorporation of [3H]-mannose into glycoproteins after 2 hrs | 2011 | Journal of medicinal chemistry, May-26, Volume: 54, Issue:10 | Potent, selective, and orally available benzoisothiazolone phosphomannose isomerase inhibitors as probes for congenital disorder of glycosylation Ia. |
| AID597368 | Solubility of the compound at pH 7.4 | 2011 | Journal of medicinal chemistry, May-26, Volume: 54, Issue:10 | Potent, selective, and orally available benzoisothiazolone phosphomannose isomerase inhibitors as probes for congenital disorder of glycosylation Ia. |
| AID597379 | Cmax in C57BL/6 mouse at 20 mg/kg, po | 2011 | Journal of medicinal chemistry, May-26, Volume: 54, Issue:10 | Potent, selective, and orally available benzoisothiazolone phosphomannose isomerase inhibitors as probes for congenital disorder of glycosylation Ia. |
| AID597372 | Permeability of the compound at 25 uM at pH 7.4 by PAMPA | 2011 | Journal of medicinal chemistry, May-26, Volume: 54, Issue:10 | Potent, selective, and orally available benzoisothiazolone phosphomannose isomerase inhibitors as probes for congenital disorder of glycosylation Ia. |
| AID597373 | Cytotoxicity against human HeLa cells at 12.5 to 100 uM after 2 hrs | 2011 | Journal of medicinal chemistry, May-26, Volume: 54, Issue:10 | Potent, selective, and orally available benzoisothiazolone phosphomannose isomerase inhibitors as probes for congenital disorder of glycosylation Ia. |
| AID597382 | Half life in C57BL/6 mouse at 20 mg/kg, po | 2011 | Journal of medicinal chemistry, May-26, Volume: 54, Issue:10 | Potent, selective, and orally available benzoisothiazolone phosphomannose isomerase inhibitors as probes for congenital disorder of glycosylation Ia. |
| AID597371 | Metabolic stability of the compound in mouse liver microsomes assessed as compound remaining at 10 uM after 1 hr by LC/MS/MS analysis | 2011 | Journal of medicinal chemistry, May-26, Volume: 54, Issue:10 | Potent, selective, and orally available benzoisothiazolone phosphomannose isomerase inhibitors as probes for congenital disorder of glycosylation Ia. |
| AID597374 | Inhibition of human purified phosphomannose isomerase | 2011 | Journal of medicinal chemistry, May-26, Volume: 54, Issue:10 | Potent, selective, and orally available benzoisothiazolone phosphomannose isomerase inhibitors as probes for congenital disorder of glycosylation Ia. |
| AID651635 | Viability Counterscreen for Primary qHTS for Inhibitors of ATXN expression | |||
| AID588497 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set | 2010 | Current protocols in cytometry, Oct, Volume: Chapter 13 | Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening. |
| AID588497 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set | 2006 | Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5 | Microsphere-based protease assays and screening application for lethal factor and factor Xa. |
| AID588497 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set | 2010 | Assay and drug development technologies, Feb, Volume: 8, Issue:1 | High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors. |
| AID504810 | Antagonists of the Thyroid Stimulating Hormone Receptor: HTS campaign | 2010 | Endocrinology, Jul, Volume: 151, Issue:7 | A small molecule inverse agonist for the human thyroid-stimulating hormone receptor. |
| AID588499 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set | 2010 | Current protocols in cytometry, Oct, Volume: Chapter 13 | Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening. |
| AID588499 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set | 2006 | Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5 | Microsphere-based protease assays and screening application for lethal factor and factor Xa. |
| AID588499 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set | 2010 | Assay and drug development technologies, Feb, Volume: 8, Issue:1 | High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors. |
| AID588501 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set | 2010 | Current protocols in cytometry, Oct, Volume: Chapter 13 | Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening. |
| AID588501 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set | 2006 | Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5 | Microsphere-based protease assays and screening application for lethal factor and factor Xa. |
| AID588501 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set | 2010 | Assay and drug development technologies, Feb, Volume: 8, Issue:1 | High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors. |
| AID504812 | Inverse Agonists of the Thyroid Stimulating Hormone Receptor: HTS campaign | 2010 | Endocrinology, Jul, Volume: 151, Issue:7 | A small molecule inverse agonist for the human thyroid-stimulating hormone receptor. |
| AID1745845 | Primary qHTS for Inhibitors of ATXN expression | |||
| [information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023] | ||||
| Timeframe | Studies, This Drug (%) | All Drugs % |
|---|---|---|
| pre-1990 | 0 (0.00) | 18.7374 |
| 1990's | 0 (0.00) | 18.2507 |
| 2000's | 1 (16.67) | 29.6817 |
| 2010's | 4 (66.67) | 24.3611 |
| 2020's | 1 (16.67) | 2.80 |
| [information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023] | ||
According to the monthly volume, diversity, and competition of internet searches for this compound, as well the volume and growth of publications, there is estimated to be weak demand-to-supply ratio for research on this compound.
| This Compound (12.35) All Compounds (24.57) |
| Publication Type | This drug (%) | All Drugs (%) |
|---|---|---|
| Trials | 0 (0.00%) | 5.53% |
| Reviews | 0 (0.00%) | 6.00% |
| Case Studies | 0 (0.00%) | 4.05% |
| Observational | 0 (0.00%) | 0.25% |
| Other | 6 (100.00%) | 84.16% |
| [information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023] | ||