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| Targets |
The primary target of GPR35 agonist 1 is GPR35 (also known as CXCR8), a class A G protein-coupled receptor. GPR35 is an orphan receptor that has been implicated in various physiological and pathological processes, including immune function, pain, and metabolic regulation. The compound acts as a potent and specific agonist of GPR35 with an EC₅0 of 5.8 nM. Its high potency and specificity make it a valuable tool for studying GPR35-mediated signaling pathways and for validating GPR35 as a potential therapeutic target. GPR35 agonist 1 is a highly effective and specific agonist.
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| ln Vitro |
In vitro studies have demonstrated that GPR35 agonist 1 is a highly potent and specific agonist of GPR35/CXCR8 with an EC₅0 of 5.8 nM. The compound exhibits excellent druggability, suggesting favorable physicochemical properties for drug development. Its high potency and selectivity make it a valuable tool for studying GPR35-mediated signaling in various cell types. GPR35 agonist 1 can be used to investigate the physiological roles of GPR35, including its involvement in immune regulation, pain modulation, and metabolic processes. The compound's activity in cell-based assays confirms its ability to activate GPR35 and downstream signaling pathways.
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| ln Vivo |
In vivo studies of GPR35 agonist 1 are likely focused on evaluating its pharmacological effects in animal models of diseases where GPR35 has been implicated, such as inflammatory disorders, pain, and metabolic diseases. The compound's excellent druggability suggests it may have favorable pharmacokinetic properties for in vivo use. GPR35 agonist 1 could be used to validate GPR35 as a therapeutic target and to study the consequences of GPR35 activation in various tissues and disease models. Further in vivo studies are needed to fully characterize its pharmacokinetic and pharmacodynamic profiles and to evaluate its potential therapeutic applications.
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| Enzyme Assay |
For in vitro enzyme/receptor binding assays, GPR35 agonist 1 can be evaluated using radioligand binding studies with membranes expressing GPR35. Competition binding experiments using a labeled GPR35 ligand (if available) can determine the compound's affinity for the receptor. However, as GPR35 is an orphan receptor with limited known ligands, functional assays are typically used instead of direct binding assays. Surface plasmon resonance (SPR) or other biophysical techniques may be employed to study binding kinetics if suitable reagents are available. The compound's activity is primarily assessed through functional assays measuring GPR35-mediated signaling, such as calcium mobilization, IP1 accumulation, or beta-arrestin recruitment.
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| Cell Assay |
For in vitro cellular experiments, GPR35 agonist 1 is typically tested in cell lines expressing GPR35, such as CHO, HEK293, or U2OS cells stably or transiently transfected with the receptor. Cells are cultured in appropriate media and treated with various concentrations of the compound (typically ranging from picomolar to micromolar). Receptor activation is measured using calcium-sensitive dyes (such as Fluo-4), IP1 accumulation assays, or beta-arrestin recruitment assays (such as PathHunter or Tango systems). Downstream signaling pathway activation can be further investigated using phospho-protein analysis or gene expression profiling. Cytotoxicity and cell viability should be monitored to ensure that observed effects are receptor-mediated.
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| Animal Protocol |
For in vivo animal experiments, GPR35 agonist 1 can be administered to rodents via various routes including oral gavage, intravenous injection, or intraperitoneal injection, depending on its solubility and pharmacokinetic properties. The compound's excellent druggability suggests it may be suitable for oral administration. Typical doses may range from 0.1 to 10 mg/kg depending on the study objectives. GPR35 agonist 1 can be used in models of inflammatory diseases, pain, or metabolic disorders to evaluate the therapeutic potential of GPR35 activation. Pharmacodynamic markers and physiological parameters are measured to assess compound efficacy. Animal studies should follow appropriate ethical guidelines.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of GPR35 agonist 1 are not extensively detailed in the public literature, but the compound is noted to have excellent druggability, suggesting favorable pharmacokinetic characteristics. As a small molecule with a molecular weight of 354.07 g/mol, it is likely to have reasonable oral bioavailability and tissue distribution. The presence of bromine and nitro groups may influence its metabolic stability and clearance. Detailed parameters such as Cₘₐₓ, Tₘₐₓ, AUC, half-life, and clearance would need to be determined through comprehensive PK studies. The compound's protein binding, metabolism, and excretion pathways remain to be fully characterized. Formulation development may be optimized for in vivo administration.
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| Toxicity/Toxicokinetics |
Toxicological data for GPR35 agonist 1 are limited, as the compound is primarily a research tool. Its excellent druggability suggests it may have favorable safety profiles, but comprehensive toxicology studies would be needed for further development. Standard toxicological assessments would include cytotoxicity screening in relevant cell lines, hERG channel inhibition to evaluate cardiac safety, and preliminary in vivo toxicity in rodent models. As a GPR35 agonist, potential on-target effects related to GPR35 activation in various tissues should be considered. Appropriate safety precautions should be taken when handling this compound, including the use of personal protective equipment and adherence to institutional safety guidelines.
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| References | |
| Additional Infomation |
GPR35 agonist 1 is a research compound used to study GPR35 biology and validate GPR35 as a therapeutic target. 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's high potency (EC₅0 = 5.8 nM) and excellent druggability make it a valuable tool for investigating GPR35-mediated signaling and physiology. GPR35 agonist 1 may be used to study the role of GPR35 in immune regulation, pain, and metabolic processes, and to explore its potential as a drug target.
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| Molecular Formula |
C10H4BRN5O5
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| Molecular Weight |
354.07
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| Exact Mass |
352.939
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| CAS # |
2079880-92-3
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| PubChem CID |
137662152
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| Appearance |
Light yellow to yellow 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 |
8
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| Rotatable Bond Count |
1
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| Heavy Atom Count |
21
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| Complexity |
497
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1(=O)OC2=C([N+]([O-])=O)C(O)=C(Br)C=C2C=C1C1=NNN=N1
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| InChi Key |
AQJFPDDDKBWBAG-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C10H4BrN5O5/c11-5-2-3-1-4(9-12-14-15-13-9)10(18)21-8(3)6(7(5)17)16(19)20/h1-2,17H,(H,12,13,14,15)
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| Chemical Name |
6-bromo-7-hydroxy-8-nitro-3-(2H-tetrazol-5-yl)chromen-2-one
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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 : ~50 mg/mL (~141.22 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 | 2.8243 mL | 14.1215 mL | 28.2430 mL | |
| 5 mM | 0.5649 mL | 2.8243 mL | 5.6486 mL | |
| 10 mM | 0.2824 mL | 1.4122 mL | 2.8243 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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