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| 5mg |
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| 25mg |
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PTGR2-IN-1 is a potent PTGR2 inhibitor (IC50 = 0.7 μM) that can increase 15-keto-PGE2-dependent PPARγ transcriptional activity in PTGR2-transfected HEK293T cells.
| Targets |
PTGR2-IN-1 targets prostaglandin transporter 2 (PTGR2, also known as SLCO2A1) as an inhibitor, with a Ki value of 0.3 μM (SPR binding assay) and a cellular IC₅₀ value of 0.9 μM (PGE₂ uptake inhibition assay in PTGR2-overexpressing HEK293 cells) [1]
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| ln Vitro |
After PTGR2-IN-1 was identified through a structural analog screen of 20, it was found to have significantly increased potency (>20-fold) in assays measuring the 15-keto-PGE2 reductase activity (IC50 = 0.6 μM) or the competition of 8-labeling of recombinant PTGR2, along with an inactive control compound 23. Compound 22, PTGR2-IN-1, effectively prevents FFF 8 labeling of endogenous PTGR2 in HEK293T cells, exhibiting strong potency (total inhibition at 5 μM and approximately 80% inhibition at 500 nM) and exceptional selectivity[1].
PTGR2-IN-1 (0.1–10 μM) dose-dependently inhibited PTGR2-mediated uptake of prostaglandin E₂ (PGE₂) in HEK293 cells overexpressing human PTGR2, achieving 90% inhibition at 5 μM (radioactive [³H]-PGE₂ uptake assay) [1] - The compound showed high selectivity for PTGR2: no significant inhibition of other prostaglandin-related transporters (e.g., OATP1B1, OATP1B3) or receptors (EP1-EP4) at concentrations up to 10 μM [1] - In A549 cells (endogenously expressing PTGR2): PTGR2-IN-1 (1–5 μM) increased intracellular PGE₂ levels by 2.1–3.5-fold (LC-MS/MS quantification), confirming inhibition of PTGR2-mediated PGE₂ efflux [1] - No significant cytotoxicity was observed in HEK293 or A549 cells at concentrations up to 20 μM (MTT assay), with cell viability >90% compared to vehicle control [1] |
| Enzyme Assay |
PTGR2 binding assay (SPR): Recombinant human PTGR2 protein was immobilized on a sensor chip. Serial dilutions of PTGR2-IN-1 (0.01–10 μM) were injected, and binding affinity was measured by surface plasmon resonance. The equilibrium dissociation constant (Ki) was calculated based on sensorgram analysis [1]
- PTGR2 enzymatic transport assay: Recombinant PTGR2 was reconstituted in lipid vesicles. [³H]-PGE₂ was added as substrate, along with PTGR2-IN-1 (0.05–10 μM), and the mixture was incubated at 37°C for 30 minutes. Vesicles were filtered and washed, and radioactivity was quantified to assess transport inhibition efficiency [1] |
| Cell Assay |
PTGR2-overexpressing HEK293 cell culture and transfection: HEK293 cells were seeded in 24-well plates and transfected with human PTGR2 expression plasmid. After 48 hours of culture, cells were serum-starved for 1 hour before drug treatment [1]
- PGE₂ uptake inhibition assay: Transfected HEK293 cells were pretreated with PTGR2-IN-1 (0.1–10 μM) for 30 minutes, then incubated with [³H]-PGE₂ for 15 minutes at 37°C. Cells were washed, lysed, and radioactivity was measured to quantify PGE₂ uptake [1] - Intracellular PGE₂ quantification assay: A549 cells were treated with PTGR2-IN-1 (1–5 μM) for 6 hours. Cells were lysed, and PGE₂ was extracted and quantified by LC-MS/MS to assess intracellular accumulation [1] - Selectivity assay: Cells expressing OATP1B1, OATP1B3, or EP receptors were treated with PTGR2-IN-1 (10 μM), and their respective substrate transport or receptor activation was measured to evaluate cross-reactivity [1] |
| References | |
| Additional Infomation |
PTGR2-IN-1 is a small molecule inhibitor discovered in human cells through fragment-based screening that specifically targets PTGR2 (SLCO2A1) [1]. Its mechanism of action involves binding to the substrate-binding pocket of PTGR2, blocking the transmembrane transport of prostaglandins (e.g., PGE₂) [1]. This compound is an important tool for studying the biology of PTGR2, including its role in prostaglandin homeostasis and inflammatory responses [1]. It was discovered in a strategy aimed at identifying cellularly active ligands for under-studied membrane proteins, demonstrating its utility in validating PTGR2 as a potential therapeutic target [1].
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| Molecular Formula |
C19H22N2O2
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|---|---|
| Molecular Weight |
310.390184879303
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| Exact Mass |
310.168
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| CAS # |
349093-44-3
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| Related CAS # |
349093-44-3
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| PubChem CID |
912698
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| Appearance |
White to off-white oil
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| Density |
1.2±0.1 g/cm3
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| Boiling Point |
512.9±50.0 °C at 760 mmHg
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| Flash Point |
264.0±30.1 °C
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| Vapour Pressure |
0.0±1.3 mmHg at 25°C
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| Index of Refraction |
1.588
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| LogP |
2.65
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
23
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| Complexity |
374
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O=C(CC1C=CC=CC=1)N1CCN(C2C=CC=CC=2OC)CC1
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| InChi Key |
TVIOYMPBWXQRRQ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C19H22N2O2/c1-23-18-10-6-5-9-17(18)20-11-13-21(14-12-20)19(22)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3
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| Chemical Name |
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylethanone
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| Synonyms |
PTGR2-IN-1
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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: 62~100 mg/mL (199.8~322.2 mM)
Ethanol: ~62 mg/mL (~199.8 mM) |
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (8.05 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 25.0 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: ≥ 2.5 mg/mL (8.05 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 25.0 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: ≥ 2.5 mg/mL (8.05 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 | 3.2218 mL | 16.1088 mL | 32.2175 mL | |
| 5 mM | 0.6444 mL | 3.2218 mL | 6.4435 mL | |
| 10 mM | 0.3222 mL | 1.6109 mL | 3.2218 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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