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Pathways Recommended:	Metabolic Enzyme/Protease

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metabolic profiles

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By Targets:	Apoptosis (1) Bacterial (1) Biochemical Assay Reagents (1) DNA/RNA Synthesis (1) Endogenous Metabolite (2) HIV (1) Monoamine Oxidase (1) Phosphatase (1) PI4K (1) Reactive Oxygen Species (1) ROR (1) SARS-CoV (1) Sigma Receptor (2) Virus Protease (1)
By Research Areas:	Cancer (5) Infection (2) Inflammation/Immunology (3) Metabolic Disease (2) Neurological Disease (4)
Click Chemistry:	Alkynes (1)

17

Inhibitors & Agonists

3

Natural
Products

1

Click Chemistry

Cat. No.	Product Name	Target	Research Areas	Chemical Structure

Dihexyl phthalate	Apoptosis Reactive Oxygen Species	Inflammation/Immunology
Dihexyl phthalate is one of the commonly used phthalate esters in various plastics and consumer products. Dihexyl phthalate is classified as a priority pollutant and an endocrine disruptor. Dihexyl phthalate can induce reactive oxygen species (ROS) accumulation, promote inflammation, and lead to significant increases in apoptosis and inflammation-related gene expression levels. Dihexyl phthalate can cause testicular atrophy and is a reproductive toxicant .

Ibuzatrelvir PF-07817883	SARS-CoV Virus Protease	Infection
Ibuzatrelvir (PF-07817883), a second-generation, orally bioavailable, is SARS-CoV-2 main protease (M ^pro and 3CL ^pro) inhibitor with improved metabolic stability. Ibuzatrelvir has demonstrated pan-human coronavirus antiviral activity and off-target selectivity profile in vitro and in preclinical animal studies. Ibuzatrelvir is well tolerated with a safety profile similar to placebo and prevents viral infection and transmission. Ibuzatrelvir can be used to inhibit COVID-19 .

UCB9608 1 Publications Verification	PI4K	Inflammation/Immunology
UCB9608 is a potent, selective and orally active PI4KIIIβ inhibitor, with an IC₅₀ of 11 nM, selective over PI3KC2 α, β, and γ lipid kinases. UCB9608 improves metabolic stability and exhibits excellent pharmacokinetic profile, acts as a potent immunosuppressive agent .

Sodium 4-pentynoate	Biochemical Assay Reagents	Others
Sodium 4-pentynoate is a alkynylacetate analogue, can be metabolically incorporated onto cellular proteins through biosynthetic mechanisms for profiling of acetylated proteins in diverse cell types . Sodium 4-pentynoate is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.

N-Benzylacetamide N-Acetylbenzylamine	Endogenous Metabolite	Others
N-Benzylacetamide (N-Acetylbenzylamine), as an endogenous metabolite, is the major component of the plasma metabolic profile of Benznidazole (HY-B1548) .

Ametantrone acetate NSC 196473 acetate; NSC 290813 acetate	DNA/RNA Synthesis	Cancer
Ametantrone acetate (NSC 196473 acetate) is an antineoplastic drug with topoisomerase II inhibitory activity. Ametantrone acetate causes covalent cross-linking of DNA. The pharmacokinetic profile of Ametantrone acetate has been confirmed in clinical trials, and its elimination pathway in the body indicates the existence of a major metabolic pathway .

RORγt agonist 1	ROR	Cancer
RORγt agonist 1 (compound 14) is a potent, orally bioavailable RORγt agonist with an EC₅₀ of 20.8 nM. RORγt agonist 1 showes high metabolic stability, improved aqueous solubility and excellent mouse PK profile. RORγt agonist 1 is a potential candidate of RORγt agonist for cancer immunotherapy .

NNMT-IN-5	Others	Neurological Disease Metabolic Disease Cancer
NNMT-IN-5 (Compound 3-12) is a potent nicotinamide N-methyltransferase (NNMT) inhibitor (IC₅₀ = 47.9 ± 0.6 nM). NNMT-IN-5 also has an excellent selectivity profile over a panel of human methyltransferases. NNMT-IN-5 can be used for the research of cancer, diabetes, metabolic disorders, and neurodegenerative diseases .

MAO-B-IN-4	Monoamine Oxidase	Neurological Disease
MAO-B-IN-4 (Compound 26) is an orally active and reversible MAO-B inhibitor with an IC₅₀ of 9 nM. MAO-B-IN-4 has good metabolic stability, safety profile and brain permeability. MAO-B-IN-4 shows antidepressant activity in rats and mice. MAO-B-IN-4 can be used in studies related to Alzheimer's disease .

EST64454 maleate	Sigma Receptor	Inflammation/Immunology
EST64454 maleate is a highly soluble σ1 receptor antagonist, demonstrating potent antinociceptive properties for pain treatment. EST64454 maleate exhibits excellent metabolic stability across various species and possesses an adequate pharmacokinetic profile in rodents. EST64454 maleate has been identified as a promising clinical candidate due to its favorable aqueous solubility and high permeability in Caco-2 cells.

NCGC00378430 1 Publications Verification	Phosphatase	Cancer
NCGC00378430 is a potent SIX1/EYA2 interaction inhibitor. NCGC00378430 partially reverses transcriptional and metabolic profiles mediated by SIX1 overexpression and reverses SIX1-induced TGF-β signaling and epithelial-mesenchymal transition (EMT). NCGC00378430 inhibits SIX1-mediated breast cancer metastasis in a mouse model .

GS-9822	HIV	Infection
GS-9822 is a potent antivira agent with nanomolar activity against wild-type HIV-1 viruses. GS-9822 potently inhibits the LEDGF/p75-integrase interaction with an IC₅₀ of 0.07 μM. GS-9822 has high in vitro metabolic stability and favorable oral pharmacokinetic profiles with low systemic clearance in rats, dogs, and monkeys .

WLB-89462	Sigma Receptor	Neurological Disease
WLB-89462 (Compound 20c) is a selective σ2 receptor ligand (K_i: 13 nM). WLB-89462 has neuroprotective activity. WLB-89462 improves short-term memory impairment induced by Aβ peptide in rats. WLB-89462 has good ADMET profile (good solubility, no CYP inhibition, good metabolic stability, high permeability, brain penetration, and high oral exposure in rodents) .

Urolithin M6	Bacterial	Others
Urolithin M6 is a polyhydroxy-rich metabolite with potential antioxidant activity. Urolithin M6 is produced by intestinal microbial metabolism and may act as an analog of tannic acid compounds. The production of Urolithin M6 in humans requires specific bacterial 3-dehydroxylase activity, which provides a new mechanism for its biotransformation. The metabolic profile of Urolithin M6 helps to stratify volunteers and further explore its potential role in health and disease .

SR 13668	Others	Cancer
SR13668 is a potent indole analog derived from indole-3-carbinol (I3C), known for its natural anticancer properties but limited by poor metabolic characteristics. Developed to enhance I3C's anticancer efficacy, SR13668 effectively inhibits growth factor-stimulated Akt activation. It demonstrates strong oral anticancer activity across different cancer types in preclinical studies, showing promise in clinical development due to its favorable safety profile and potent therapeutic effects .

Besigliptin tosylate SHR117887	Endogenous Metabolite	Metabolic Disease
Besigliptin tosylate (SHR117887) is a DPP-4 inhibitor with activity to improve metabolic control and β-cell function. Besigliptin tosylate can effectively reduce serum DPP-4 activity and improve oral glucose tolerance. Besigliptin tosylate significantly reduces fasting blood glucose levels and improves lipid profiles in a diabetic mouse model. The effect of besigliptin tosylate is comparable to that of the known compound vildagliptin (HY-14291) at the same concentration. Besigliptin tosylate increases insulin staining of pancreatic islet cells in chronic administration, indicating improved β-cell function .

RTI-7470-44	Others	Neurological Disease
RTI-7470-44 is a potent, selective and blood-brain barrier (BBB) penetrant human trace amine-associated receptor subtype 1 (hTAAR1) antagonist with an IC₅₀ value of 8.4 nM and a K_i value of 0.3 nM. RTI-7470-44 has moderate metabolic stability, and a favorable preliminary off-target profile. RTI-7470-44 can increase the spontaneous firing rate of mouse ventral tegmental area (VTA) dopaminergic neurons. RTI-7470-44 can be used for researching schizophrenia, agent addiction, and Parkinson’s disease (PD) .

Cat. No.	Product Name		Classification

Sodium 4-pentynoate		Alkynes
Sodium 4-pentynoate is a alkynylacetate analogue, can be metabolically incorporated onto cellular proteins through biosynthetic mechanisms for profiling of acetylated proteins in diverse cell types . Sodium 4-pentynoate is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.

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