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| Targets |
EHMT2-IN-1 targets EHMT1 and EHMT2 (also known as G9a), histone methyltransferases that catalyze the methylation of histone H3 at lysine 9 (H3K9). H3K9 methylation is associated with transcriptional repression and heterochromatin formation. By inhibiting EHMT1 and EHMT2 with IC₅0 values below 100 nM, the compound modulates gene silencing and epigenetic regulation.
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| ln Vitro |
EHMT2-IN-1 (compound 108) is a strong inhibitor of EHMT that has IC50 values less than 100 nM for cellular EHMT2, EHMT1 peptide, and EHMT2 peptide [1].
In vitro, EHMT2-IN-1 is a potent EHMT inhibitor with IC₅0 values all below 100 nM for EHMT1 peptide, EHMT2 peptide, and cellular EHMT2. Its high potency makes it a valuable tool for studying the biological roles of EHMT1/2 in gene silencing, hematologic disorders, and cancer. The compound is useful for mechanistic studies of epigenetic control, transcriptional reprogramming, and the development of combination strategies with other anticancer or differentiation-inducing agents. |
| ln Vivo |
In vivo studies of EHMT2-IN-1 are focused on evaluating its efficacy in animal models of blood disorders and cancer. By inhibiting EHMT1/2 and modulating H3K9 methylation, the compound may affect gene expression programs involved in hematopoiesis and tumorigenesis. Further in vivo studies are needed to fully characterize its efficacy, safety, and pharmacokinetic profile.
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| Enzyme Assay |
For in vitro enzyme assays, EHMT2-IN-1 is evaluated using methyltransferase activity assays that measure EHMT1 and EHMT2-mediated methylation of histone H3. The compound is incubated with recombinant EHMT1 or EHMT2 enzyme, S-adenosylmethionine (SAM), and peptide substrates at various concentrations. Enzyme activity is quantified by measuring the incorporation of methyl groups into the substrate using radiometric, fluorescence-based, or ELISA methods. IC₅0 values are determined from dose-response curves.
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| Cell Assay |
For in vitro cellular experiments, EHMT2-IN-1 is tested in cell lines to evaluate its effects on histone methylation and gene expression. Cells are cultured in appropriate media and treated with various concentrations of the compound. Histone H3K9 methylation levels are assessed by Western blotting or mass spectrometry. Gene expression changes are analyzed by qPCR or RNA sequencing. Cell viability, proliferation, and differentiation are assessed using standard assays.
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| Animal Protocol |
For in vivo animal experiments, EHMT2-IN-1 can be administered to animals via various routes including oral gavage, intravenous injection, or intraperitoneal injection. The compound's efficacy can be evaluated in models of blood disorders or cancer. Typical dosing regimens may range from 1 to 50 mg/kg. Pharmacodynamic markers such as H3K9 methylation levels are measured in tissues. Disease progression and physiological parameters are assessed.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of EHMT2-IN-1 are not extensively detailed in the public literature. As a small molecule with a molecular weight of 353.42, it may have reasonable oral bioavailability and tissue distribution. Detailed parameters such as Cₘₐₓ, Tₘₐₓ, AUC, half-life, and clearance would need to be determined through comprehensive PK studies. The compound's metabolism and excretion pathways remain to be fully characterized.
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| Toxicity/Toxicokinetics |
Toxicological data for EHMT2-IN-1 are limited, as it is primarily a research tool. As an EHMT inhibitor, its toxicity would depend on the importance of EHMT1/2-mediated H3K9 methylation for normal gene regulation and cellular function. Comprehensive toxicology studies including acute and repeated-dose toxicity, genotoxicity, and cardiotoxicity assessments would be needed for further development. Appropriate safety precautions should be taken when handling this compound.
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| References | |
| Additional Infomation |
EHMT2-IN-1 is a research compound used to study EHMT biology and epigenetic regulation. No clinical trials or regulatory approvals have been reported for this compound as a therapeutic agent. It is available from various chemical suppliers for research purposes only. The compound is a potent EHMT inhibitor used in the research of blood disorders and cancer.
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| Molecular Formula |
C18H23N7O
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|---|---|
| Molecular Weight |
353.421522378922
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| Exact Mass |
353.196
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| CAS # |
2230849-55-3
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| PubChem CID |
135154879
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| Appearance |
White to off-white solid powder
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| LogP |
2.1
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| Hydrogen Bond Donor Count |
3
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| Hydrogen Bond Acceptor Count |
7
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| Rotatable Bond Count |
7
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| Heavy Atom Count |
26
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| Complexity |
426
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O(C)C1=CC=C(C=C1N1C=C(C=N1)CNC)NC1N=C(C=C(C)N=1)NC
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| InChi Key |
DJSJHTKOFPOYRZ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C18H23N7O/c1-12-7-17(20-3)24-18(22-12)23-14-5-6-16(26-4)15(8-14)25-11-13(9-19-2)10-21-25/h5-8,10-11,19H,9H2,1-4H3,(H2,20,22,23,24)
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| Chemical Name |
2-N-[4-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
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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 : ~55 mg/mL (~155.62 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 0.92 mg/mL (2.60 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 9.2 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 0.92 mg/mL (2.60 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 9.2 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 0.92 mg/mL (2.60 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.8295 mL | 14.1475 mL | 28.2949 mL | |
| 5 mM | 0.5659 mL | 2.8295 mL | 5.6590 mL | |
| 10 mM | 0.2829 mL | 1.4147 mL | 2.8295 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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