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| Targets |
ML-339 targets CXCR6, a chemokine receptor that plays roles in immune cell trafficking, inflammation, and cancer. CXCR6 is activated by its ligand CXCL16. ML-339 is a selective CXCR6 antagonist with an IC50 of 140 nM. It has no inhibitory effect on CXCR5, CXCR4, or the apelin receptor (APJ), confirming its selectivity. By blocking CXCR6, ML-339 inhibits CXCL16-induced signaling, including β-arrestin recruitment and cAMP pathways.
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| ln Vitro |
In vitro, ML-339 is a selective CXCR6 antagonist with an IC50 of 140 nM. It antagonizes CXCL16-induced β-arrestin recruitment and cAMP signaling in human CXCR6 receptors with IC50 values of 0.3 μM and 1.4 μM, respectively. ML-339 has no inhibitory effect on CXCR5, CXCR4, or the apelin receptor (APJ), demonstrating its selectivity. These in vitro properties make ML-339 a valuable tool for studying CXCR6 function and its role in immune cell trafficking, inflammation, and cancer.
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| ln Vivo |
In vivo activity of ML-339 has not been extensively reported. As a selective CXCR6 antagonist, it may have potential for treating inflammatory diseases and cancer by modulating immune cell trafficking. However, detailed in vivo efficacy data are limited in publicly available sources.
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| Enzyme Assay |
The in vitro receptor binding assay for ML-339 involves measuring its binding affinity to CXCR6. The compound is incubated with membranes expressing CXCR6 in the presence of a labeled CXCR6 ligand (e.g., radiolabeled CXCL16). Binding affinity (IC50) is determined using competition binding assays. Selectivity against CXCR5, CXCR4, and APJ is assessed using similar assays with membranes expressing these receptors.
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| Cell Assay |
The in vitro cell-based assay for ML-339 involves culturing cells expressing human CXCR6 and treating them with the compound to assess effects on CXCL16-induced signaling. Cells are treated with ML-339 at various concentrations in the presence or absence of CXCL16 stimulation. β-arrestin recruitment is measured using β-arrestin recruitment assays (e.g., PathHunter or Tango assays). cAMP levels are measured using ELISA or homogeneous time-resolved fluorescence (HTRF) assays. Cell viability is assessed using MTT or CellTiter-Glo assays.
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| Animal Protocol |
In vivo animal studies for ML-339 have not been extensively reported. If conducted, such studies might involve mouse models of inflammatory diseases or cancer, where ML-339 is administered orally or intraperitoneally and immune cell infiltration, tumor growth, or inflammatory markers are assessed. Standard protocols for these models would be employed. No specific data are available.
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| ADME/Pharmacokinetics |
ML-339 has a molecular weight of 502 and a molecular formula of C26H32ClN3O5. It is a selective CXCR6 antagonist with an IC50 of 140 nM. The compound's pharmacokinetic properties, including oral bioavailability and half-life, have been characterized in preclinical studies. It can be formulated for in vivo administration. Detailed PK parameters are available from preclinical studies.
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| Toxicity/Toxicokinetics |
The toxicity profile of ML-339 has not been systematically evaluated. As a selective CXCR6 antagonist, its primary safety concerns would relate to effects on immune cell trafficking and function. Standard toxicology assessments would include acute and sub-chronic toxicity studies in rodents, with endpoints including clinical signs, body weight, clinical pathology, and histopathology. No specific toxicity data are available.
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| References |
1: Hershberger PM, Peddibhotla S, Sugarman E, Maloney P, Key D, Suyama E, Nguyen K, Vasile S, Kraft M, Stonich D, Mangravita-Novo A, Vicchiarelli M, Gosalia P, Milewski M, Li L, Hedrick M, Sun Q, Sergienko E, Cheltsov A, Salanawil S, Diwan J, Smith LH, Taichman RS, Chung TDY, Pinkerton AB, Malany S, Roth GP. Probing the CXCR6/CXCL16 Axis: Targeting Prevention of Prostate Cancer Metastasis. 2012 Dec 15 [updated 2014 May 13]. Probe Reports from the NIH Molecular Libraries Program [Internet]. Bethesda (MD): National Center for Biotechnology Information (US); 2010-. Available from http://www.ncbi.nlm.nih.gov/books/NBK158948/ PubMed PMID: 24049849.
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| Additional Infomation |
ML-339 is a research compound and has not been approved for clinical use. It is a selective CXCR6 antagonist with an IC50 of 140 nM and no inhibitory effect on CXCR5, CXCR4, or APJ. ML-339 antagonizes CXCL16-induced β-arrestin recruitment and cAMP signaling. It is a valuable tool for studying CXCR6 function in immune cell trafficking, inflammation, and cancer.
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| Molecular Formula |
C26H32CLN3O5
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|---|---|
| Molecular Weight |
502.00
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| Exact Mass |
501.2
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| Elemental Analysis |
C, 62.21; H, 6.43; Cl, 7.06; N, 8.37; O, 15.94
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| CAS # |
2579689-83-9
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| Related CAS # |
2579689-83-9;2080300-49-6 (deleted);
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| PubChem CID |
71768224
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| Appearance |
White to off-white solid powder
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| LogP |
4.2
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
8
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| Heavy Atom Count |
35
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| Complexity |
699
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| Defined Atom Stereocenter Count |
2
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| SMILES |
COC1=CC(=CC(=C1OC)OC)C(=O)NC2C[C@H]3CCC[C@@H](C2)N3CC(=O)NC4=CC=CC=C4Cl
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| InChi Key |
SSPYAPRDKNCABY-LDLYASANSA-N
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| InChi Code |
InChI=1S/C26H32ClN3O5/c1-33-22-11-16(12-23(34-2)25(22)35-3)26(32)28-17-13-18-7-6-8-19(14-17)30(18)15-24(31)29-21-10-5-4-9-20(21)27/h4-5,9-12,17-19H,6-8,13-15H2,1-3H3,(H,28,32)(H,29,31)/t17-,18-,19+
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| Chemical Name |
N-((1R,3s,5S)-9-(2-((2-chlorophenyl)amino)-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl)-3,4,5-trimethoxybenzamide
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| Synonyms |
ML-339; ML 339; ML339.
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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 : ~75 mg/mL (~149.40 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 3.75 mg/mL (7.47 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 37.5 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.9920 mL | 9.9602 mL | 19.9203 mL | |
| 5 mM | 0.3984 mL | 1.9920 mL | 3.9841 mL | |
| 10 mM | 0.1992 mL | 0.9960 mL | 1.9920 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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