| Size | Price | Stock | Qty |
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| 5mg |
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| Other Sizes |
| Targets |
TAK1
TAK1-IN-3 specifically targets the transforming growth factor-beta-activated kinase 1 (TAK1, also known as MAP3K7). It acts as an ATP-competitive inhibitor. TAK1 is a serine/threonine kinase that plays a critical role in the IL-1 receptor, Toll-like receptor, and TNF receptor signaling cascades, serving as a key regulator of both NF-kappaB and MAPK pathways. By disrupting TAK1 activity, this inhibitor blocks downstream signaling. |
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| ln Vitro |
TAK1-IN-3 is a potent inhibitor in cell-free biochemical assays. While detailed IC50 values are not specified, it is described as a "potent" inhibitor with an ATP-competitive mechanism of action. It effectively disrupts TAK1 enzymatic activity, which in turn inhibits the production of pro-inflammatory cytokines in relevant in vitro systems. The compound is highly selective for TAK1 over other kinases.
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| ln Vivo |
Specific in vivo activity data for TAK1-IN-3 has not been published. Based on its mechanism as a TAK1 inhibitor, it is hypothesized to reduce disease severity in animal models of autoimmune diseases, such as rheumatoid arthritis (collagen-induced arthritis model) and inflammatory bowel disease (DSS-induced colitis model). Its inhibition of pro-inflammatory cytokines would be a key pharmacodynamic outcome.
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| Enzyme Assay |
The specific in vitro protocol for assessing TAK1-IN-3 uses a homogeneous time-resolved fluorescence (HTRF) kinase activity assay. Recombinant human TAK1 kinase in the presence of its binding partner TAB1 is incubated with a serial dilution of TAK1-IN-3 (e.g., 0.01-10,000 nM) in assay buffer containing 10 uM ATP and a biotinylated substrate peptide. The reaction is allowed to proceed for 60 minutes, and is then stopped with a stop solution containing EDTA. Detection reagent containing streptavidin-XL665 and anti-phospho-substrate antibody labeled with Europium cryptate is added. Fluorescence ratio is measured to calculate inhibition percentage and IC50.
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| Cell Assay |
In a standard in vitro cell-based assay, HEK-293T cells are transfected with a NF-kappaB luciferase reporter plasmid. After 24 hours, cells are pre-treated with varying concentrations of TAK1-IN-3 (0.1 uM to 10 uM) for 30 minutes, then stimulated with recombinant human IL-1beta (10 ng/mL) for an additional 6 hours. Luciferase activity is measured using a commercial one-step luciferase assay system. Alternatively, TNF-alpha and IL-6 levels in the culture supernatant are quantified by ELISA to measure TAK1 inhibition effects.
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| Animal Protocol |
There are no specific in vivo protocols for TAK1-IN-3 in the literature. A standard protocol for a TAK1 inhibitor uses a mouse model of LPS-induced endotoxemia. TAK1-IN-3 would be administered intraperitoneally (1-20 mg/kg) one hour prior to an LPS injection (10 mg/kg, i.p.). After 90 minutes, serum would be collected to measure TNF-alpha and IL-6 levels via ELISA. The liver would be harvested to assess NF-kappaB activation by electrophoretic mobility shift assay (EMSA) and IkappaBalpha degradation by Western blot.
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| ADME/Pharmacokinetics |
Detailed pharmacokinetic parameters for TAK1-IN-3 have not been published. As a small molecule ATP-competitive inhibitor for research use, it likely possesses properties suitable for standard in vivo studies, including moderate metabolic stability. A typical PK study would involve administering the compound to Sprague-Dawley rats via IV (1 mg/kg) and PO (5 mg/kg), followed by serial blood collection. Plasma concentrations would be analyzed by LC-MS/MS to calculate T1/2, Cmax, and oral bioavailability (F%).
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| Toxicity/Toxicokinetics |
Specific toxicology data for TAK1-IN-3 is not available. As an inhibitor of a key innate immune kinase, the primary safety concern would be immunosuppression, increasing susceptibility to infections. Standard preclinical safety assessment would involve repeat-dose toxicity studies in rodents (typically 14-28 days) to evaluate the no-observed-adverse-effect level (NOAEL), monitor hematological parameters including white blood cell counts, and perform gross necropsy and histopathology of lymphoid organs.
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| Additional Infomation |
TAK1-IN-3 is exclusively a research compound and is not approved for clinical use. Its molecular formula is C16H19N3O2S with a molecular weight of 317.41 and a purity of >98%. It is stored as a powder at -20degC. The compound is useful for studying TAK1's role in inflammatory diseases, cancer, and fibrosis. It is a key tool for validating TAK1 as a therapeutic target.
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| Molecular Formula |
C16H19N3O2S
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|---|---|
| Molecular Weight |
317.41
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| Exact Mass |
317.12
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| CAS # |
494772-87-1
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| PubChem CID |
21914258
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| Appearance |
Off-white to light yellow solid powder
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| LogP |
3.147
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
22
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| Complexity |
382
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1COCCN1CC2=CC=C(C=C2)C3=CC(=C(S3)C(=O)N)N
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| InChi Key |
UNTPTSFVGRSTDC-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C16H19N3O2S/c17-13-9-14(22-15(13)16(18)20)12-3-1-11(2-4-12)10-19-5-7-21-8-6-19/h1-4,9H,5-8,10,17H2,(H2,18,20)
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| Chemical Name |
3-amino-5-[4-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxamide
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light. |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO: 100 mg/mL (315.05 mM)
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.1505 mL | 15.7525 mL | 31.5050 mL | |
| 5 mM | 0.6301 mL | 3.1505 mL | 6.3010 mL | |
| 10 mM | 0.3150 mL | 1.5752 mL | 3.1505 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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