1-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)thiourea, often referred to as **compound A**, is a synthetic molecule with a complex structure. Its importance lies in its potential applications in various research areas, particularly in:
**1. Medicinal Chemistry:**
* **Anti-cancer activity:** Compound A has shown promising in vitro and in vivo activity against various cancer cell lines. It exhibits selective cytotoxic effects by inhibiting the proliferation of cancer cells and inducing apoptosis (programmed cell death).
* **Anti-inflammatory activity:** Studies suggest that compound A can suppress inflammatory responses by inhibiting the production of inflammatory mediators like TNF-α and IL-6.
* **Antioxidant activity:** The presence of the benzodioxole and benzothiadiazole moieties contributes to its antioxidant properties. It can scavenge free radicals and protect cells from oxidative damage.
**2. Material Science:**
* **Organic semiconductors:** Compound A's unique structure and electronic properties make it a potential candidate for use in organic electronics. It can act as an electron donor in organic solar cells and organic field-effect transistors.
**3. Biological Research:**
* **Probe for biological targets:** Compound A can be used as a fluorescent probe to study the binding of various proteins and enzymes. Its fluorescence properties can be modulated upon interaction with specific biological targets.
* **Model compound for drug discovery:** The structure of compound A can be modified and optimized to develop new drugs with improved efficacy and safety profiles.
**Note:** The research on compound A is still ongoing, and further studies are needed to fully understand its mechanism of action, safety, and potential clinical applications.
**However, its structural complexity and demonstrated activity in diverse fields make it an interesting target for various research areas.**
ID Source | ID |
---|---|
PubMed CID | 778341 |
CHEMBL ID | 1537920 |
CHEBI ID | 111255 |
Synonym |
---|
HMS2646G16 |
smr000285340 |
MLS000678299 |
CHEBI:111255 |
AKOS000595652 |
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)thiourea |
CHEMBL1537920 |
Q27190871 |
Class | Description |
---|---|
benzothiadiazole | |
[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, Putative fructose-1,6-bisphosphate aldolase | Giardia intestinalis | Potency | 11.1936 | 0.1409 | 11.1940 | 39.8107 | AID2451 |
Chain A, JmjC domain-containing histone demethylation protein 3A | Homo sapiens (human) | Potency | 39.8107 | 0.6310 | 35.7641 | 100.0000 | AID504339 |
Chain A, 2-oxoglutarate Oxygenase | Homo sapiens (human) | Potency | 39.8107 | 0.1778 | 14.3909 | 39.8107 | AID2147 |
Chain A, Ferritin light chain | Equus caballus (horse) | Potency | 28.1838 | 5.6234 | 17.2929 | 31.6228 | AID485281 |
Luciferase | Photinus pyralis (common eastern firefly) | Potency | 37.9330 | 0.0072 | 15.7588 | 89.3584 | AID588342 |
chaperonin-containing TCP-1 beta subunit homolog | Homo sapiens (human) | Potency | 100.0000 | 3.9811 | 27.7649 | 39.8107 | AID504842 |
TDP1 protein | Homo sapiens (human) | Potency | 29.0929 | 0.0008 | 11.3822 | 44.6684 | AID686978 |
Microtubule-associated protein tau | Homo sapiens (human) | Potency | 27.8298 | 0.1800 | 13.5574 | 39.8107 | AID1460; AID1468 |
thioredoxin glutathione reductase | Schistosoma mansoni | Potency | 7.9433 | 0.1000 | 22.9075 | 100.0000 | AID485364 |
Smad3 | Homo sapiens (human) | Potency | 25.1189 | 0.0052 | 7.8098 | 29.0929 | AID588855 |
aldehyde dehydrogenase 1 family, member A1 | Homo sapiens (human) | Potency | 25.1189 | 0.0112 | 12.4002 | 100.0000 | AID1030 |
euchromatic histone-lysine N-methyltransferase 2 | Homo sapiens (human) | Potency | 39.8107 | 0.0355 | 20.9770 | 89.1251 | AID504332 |
nuclear factor erythroid 2-related factor 2 isoform 2 | Homo sapiens (human) | Potency | 23.1093 | 0.0041 | 9.9848 | 25.9290 | AID504444 |
importin subunit beta-1 isoform 1 | Homo sapiens (human) | Potency | 44.6684 | 5.8048 | 36.1306 | 65.1308 | AID540263 |
snurportin-1 | Homo sapiens (human) | Potency | 44.6684 | 5.8048 | 36.1306 | 65.1308 | AID540263 |
DNA polymerase iota isoform a (long) | Homo sapiens (human) | Potency | 100.0000 | 0.0501 | 27.0736 | 89.1251 | AID588590 |
nuclear receptor ROR-gamma isoform 1 | Mus musculus (house mouse) | Potency | 35.4813 | 0.0079 | 8.2332 | 1,122.0200 | AID2546; AID2551 |
muscleblind-like protein 1 isoform 1 | Homo sapiens (human) | Potency | 14.1254 | 0.0041 | 9.9625 | 28.1838 | AID2675 |
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023] |
Assay ID | Title | Year | Journal | Article |
---|---|---|---|---|
AID1745845 | 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. |
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. |
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. |
AID651635 | Viability Counterscreen for 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 (20.00) | 29.6817 |
2010's | 3 (60.00) | 24.3611 |
2020's | 1 (20.00) | 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 (12.56) 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 | 5 (100.00%) | 84.16% |
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023] |