| Size | Price | Stock | Qty |
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| 1mg |
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| 5mg |
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| 10mg |
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| 25mg |
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| 50mg |
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| Targets |
BAY-6035 targets SMYD3, a histone methyltransferase that methylates histone H3 at lysine 4 (H3K4) and also methylates non-histone proteins such as MEKK2. It acts as a substrate-competitive inhibitor, binding to the enzyme's substrate-binding site rather than the cofactor-binding site. The compound exhibits >100-fold selectivity for SMYD3 over other histone methyltransferases, making it a highly specific tool for studying SMYD3 function.
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| ln Vitro |
Compared to other histone methyltransferases, BAY-6035 is more than 100 times more selective and inhibits MEKK2 peptide methylation in vitro with an IC50 of 88 nM [1]. With an IC50 of 70 nM, BAY-6035 prevents MEKK2 methylation in cells[1].
In vitro, BAY-6035 potently inhibits SMYD3-mediated methylation of the MEKK2 peptide with an IC50 of 88 nM in cell-free enzyme assays. In cellular assays, it inhibits MEKK2 methylation with an IC50 of 70 nM. The compound demonstrates excellent selectivity (>100-fold) for SMYD3 over other histone methyltransferases in both biochemical and cellular contexts. |
| ln Vivo |
In vivo activity data for BAY-6035 are not extensively detailed in the available sources. As a chemical probe supplied by the Structural Genomics Consortium, it is primarily intended for research use to elucidate SMYD3 biology rather than for therapeutic development. The compound's selectivity and potency make it a valuable tool for studying SMYD3 function in disease models, though specific in vivo efficacy data in animal models have not been reported.
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| Enzyme Assay |
The in vitro enzyme assay for BAY-6035 involves measuring the inhibition of SMYD3-mediated methylation of the MEKK2 peptide. Recombinant SMYD3 enzyme is incubated with a biotinylated MEKK2 peptide substrate and S-adenosylmethionine (SAM) in the presence of varying concentrations of the compound. Methylation is quantified using scintillation proximity or fluorescence-based detection methods. The IC50 value is determined by fitting dose-response curves to the inhibition data.
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| Cell Assay |
Cellular assays are performed using cells treated with BAY-6035 at varying concentrations (typically 0.01-10 µM) for a defined period. MEKK2 methylation is assessed by immunoprecipitation followed by Western blotting using methylation-specific antibodies. The compound's cellular potency (IC50 = 70 nM) is calculated from dose-response curves. Cell viability assays may be performed to assess compound toxicity at higher concentrations.
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| Animal Protocol |
In vivo animal studies for BAY-6035 are not detailed in the available sources. The compound is provided as a chemical probe by the Structural Genomics Consortium for research purposes. Specific animal models, dosing regimens, and pharmacokinetic studies have not been described in the literature or supplier documentation. Researchers wishing to conduct in vivo studies would need to establish appropriate formulations and dosing protocols based on the compound's physicochemical properties.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for BAY-6035 are not available in the provided sources. The compound has a molecular weight of 396.48 g/mol, a formula of C22H28N4O3, and a calculated logP consistent with moderate lipophilicity. It is soluble in DMSO (100 mM) and ethanol (100 mM). Powder formulations should be stored at -20°C (12 months) or 4°C (6 months), while solutions should be stored at -80°C (6 months) or -20°C (6 months).
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| Toxicity/Toxicokinetics |
Toxicity data for BAY-6035 are not reported in the available sources. As a research compound used as a chemical probe, it is not intended for therapeutic use. The compound has been evaluated in cellular assays at concentrations up to 10 µM without significant toxicity reported. Specific toxicological profiles, including genotoxicity, cardiotoxicity, or organ-specific toxicity, have not been characterized.
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| References | |
| Additional Infomation |
BAY-6035 is a chemical probe supplied by the Structural Genomics Consortium (SGC) for research purposes. A reference publication describing its discovery is available (Stefan Gradl et al., SLAS Discov. 2021 Sep;26(8):947-960). The compound is available from commercial suppliers for research use only and is not approved for human therapeutic use. It serves as a valuable tool for studying SMYD3-mediated methylation in cancer and other diseases where SMYD3 dysregulation has been implicated.
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| Molecular Formula |
C22H28N4O3
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| Molecular Weight |
396.482725143433
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| Exact Mass |
396.216
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| CAS # |
2247890-13-5
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| Related CAS # |
2283389-29-5 (R-isomer);2247890-13-5;
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| PubChem CID |
137499231
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| Appearance |
White to off-white solid powder
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| LogP |
1.8
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
29
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| Complexity |
684
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| Defined Atom Stereocenter Count |
1
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| SMILES |
O=C(N1C2C=CC(C(NCCC3CC3)=O)=CC=2NC(C[C@@H]1C)=O)N1CC2CC2C1
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| InChi Key |
CKFRXCBNKKOFGO-IGEOTXOUSA-N
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| InChi Code |
InChI=1S/C22H28N4O3/c1-13-8-20(27)24-18-10-15(21(28)23-7-6-14-2-3-14)4-5-19(18)26(13)22(29)25-11-16-9-17(16)12-25/h4-5,10,13-14,16-17H,2-3,6-9,11-12H2,1H3,(H,23,28)(H,24,27)/t13-,16?,17?/m0/s1
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| Chemical Name |
(2S)-1-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-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 |
| 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 (~252.22 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 | 2.5222 mL | 12.6110 mL | 25.2220 mL | |
| 5 mM | 0.5044 mL | 2.5222 mL | 5.0444 mL | |
| 10 mM | 0.2522 mL | 1.2611 mL | 2.5222 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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