Metabolism

<p>Alismanol M: FXR agonist, EC50 of 50.25 μM, from Alisma orientale, for cholestasis &amp; NASH research.</p>

<p>ACAT-IN-4 inhibits ACAT and NF-κB-mediated transcription.</p>

<p>IPI-9119 is an orally active, selective and irreversible FASN inhibitor (IC50 = 0.3 nM).</p>

<p>hCAII-IN-7 (R-13) inhibits human CA I, II, IV, IX with K i of 60.7, 320.7, 2298, 35.2 nM respectively.</p>

<p>Fasnall HCl is a selective FASN inhibitor that acts through its co-factor binding sites.</p>

<p>hMAO-B-IN-4 is a selective, reversible and blood–brain barrier (BBB) penetrable inhibitor of human monoamine oxidase-B (hMAO-B, IC50=0.067 μM, Ki= 0.03 μM, hMAO</p>

<p>3α-Akebonoic acid is a natural product isolated from Holboellia coriacea Diels with antitumor activity.</p>

<p>16α-hydroxy Dehydroepiandrosterone (16α-OH-DHEA) is a neurosteroid found in the brain and a precursor in the biosynthesis of placental estriol.</p>

<p>Cortisol sulfate sodium, a Cortisol metabolite, binds specifically to intracellular transcortin.</p>

<p>Glycerol phosphate dehydrogenase catalyzes the conversion of dihydroxyacetone phosphate to α-glycerol phosphate [1] .</p>

<p>Girentuximab (G250) is an anti-carbonic anhydrase IX (CAIX) monoclonal antibody with anti-cancer activity for the study of uroepithelial carcinoma PET (ZiPUP).</p>

<p>(1S,2R)-Globalagliatin is a highly potent glucokinase (GK) activator for the study of type 2 diabetes.</p>

<p>Fenbendazole sulfone is a minor metabolite of fenbendazole, exhibiting inhibitory activity against 7-ethoxycoumarin O-deethylase in rat liver.</p>

<p>Selective inhibitor of Ca2+-calmodulin-dependent protein phosphatase (calcineurin) (IC50 ~ 10 μM). Does not inhibit PP1, PP2A or CaM kinase II (IC50 &gt; 100 mM).</p>

<p>Z-Pro-prolinal, an orally active PREP inhibitor, IC50: 0.4 nM in porcine.</p>

<p>N-Lactoyl-Tyrosine is an amino acid derivative and endogenous metabolite, widely used in biochemical experiments and drug synthesis research.</p>

<p>SCDase splits fatty acids from sphingosine in glycosphingolipids, forming lysoglycosphingolipids.</p>

<p>Bilirubin oxidase (BOD), a multi-copper enzyme, converts bilirubin to biliverdin, reduces O2 to H2O, and aids porphyrin metabolism.</p>

<p>Paeoniflorgenin is a deglucosylated metabolite of Paeoniflorin[1].</p>

<p>A collection of xnum selected human endogenous metabolites for high throughput and high content screening.</p>

<p>Pheleuin, an untested pyrazinone derivative from a dipeptide aldehyde, may inhibit calpain or affect S. aureus virulence.</p>

<p>CTL-06, a Fatty Acid Synthase (FASN) inhibitor with an IC50 of 3 μM, induces apoptosis, while CTL-12 impedes cell cycle progression in the Sub-G1/S phase and</p>

<p>Pregnenolone Carbonitrile (5-Pregnen-3β-ol-20-one-16α-carbonitrile) is an activator of rodent-PXR and induces the expression of CYP3A.</p>

<p>SHP2-IN-16 (compound 222) is a potent SHP2 inhibitor exhibiting an IC50 of 1 nM, and is applicable in glioblastoma research [1].</p>

<p>ACAT-IN-8 is an ACAT inhibitor which regulates cholesterol and blocks NF-κB mediated transcription.</p>

<p>MEY-003, an Autotaxin (ATX) inhibitor, exhibits EC50 values of 460 nM for hATX-β and 1.09 μM for hATX-ɣ (analysis with LPC18:1), demonstrating its potency</p>

<p>Norimatinib mesylate, N-Desmethyl imatinib metabolite, inhibits v-Abl, c-Kit, PDGFR.</p>

<p>Ro 61-1448 is a metabolite of tolcapone, a catechol-O-methyltransferase inhibitor.</p>

<p>Febuxostat n-butyl isomer is an impurity of Febuxostat. Febuxostat is selective xanthine oxidase inhibitor with a K i of 0.6 nM [1] .</p>

<p>Diorcinol is a natural product that can be used as a reference standard. The CAS number of Diorcinol is 20282-75-1.</p>

<p>MTHFD2-IN-4, a tricyclic coumarin derivative, serves as a potent inhibitor of MTHFD2 and has applications in cancer research [1].</p>

<p>RMC-4630 (SHP2-IN-7) is an inhibitor of SHP2.</p>

<p>Fungal-derived paraherquamide E kills C. elegans and O. fasciatus, reduces T. colubriformis eggs in gerbils.</p>

<p>MK-8262: oral CETP inhibitor, potent (IC50 = 53 nM, log D = 5.3), may impact HDL/LDL and CHD research.</p>

<p>Compound 6T, designated as Carbonic anhydrase inhibitor26, acts as an inhibitor of Carbonic Anhydrase II (Carbonic AnhydraseII), exhibiting an IC50 value of 9.10 ± 0.26 μM.</p>

<p>IR-117-17 is an ionizable cationic amino lipid that targets the airways. It is degradable via esterase cleavage, making it less likely to accumulate with repeated dosing.</p>

<p>Caffeoylcalleryanin demonstrated potent inhibitory activity against 15-lipoxygenase (15-LOX), with an IC50 value of 1.59 μM. Furthermore, ethanol extract from A. pulchra leaves (EEAPL) was found to contain compounds exhibiting antiviral properties, particularly effective against Dengue virus type 2 (DENV-2). Among these compounds, Caffeoylcalleryanin emerged as the most potent anti-DENV-2 agent, achieving a selectivity index (SI) of 20.0.</p>

<p>ZG-2305 is an effective, selective, and orally active inhibitor of FIH (factor inhibiting hypoxia-inducible factor (FIH)), with Ki values of 79.6 nM for FIH and 2786 nM for PHD2. This compound enhances the expression of the EGLN3 gene, reduces cellular triglyceride levels, and decreases lipid accumulation. ZG-2305 holds potential for research into obesity and fatty liver disease.</p>

<p>21-Deoxy Cortisone (21-Desoxycortisone; NSC 38722) is a corticosteroid metabolite of 11-ketoprogesterone. It is generated from 11-ketoprogesterone by the cytochrome P450 (CYP) isoform CYP17A1, and can also be produced by oxidation via 11β-hydroxysteroid dehydrogenase type 2 (11β-HSD2) from 21-deoxycorticosterone. In patients with congenital adrenal hyperplasia, a metabolic disorder characterized by a deficiency of 21-hydroxylase, levels of 21-Deoxy Cortisone are elevated.</p>

<p>Teprotide is an angiotensin-converting enzyme (ACE) inhibitor used to study hypertensive [1].</p>

<p>CAⅡ-IN-1 (compound 2i) is an inhibitor of the CA Ⅱ isozyme, exhibiting an IC50 of 0.44 µM. This compound is utilized in metabolic research.</p>

<p>'13C-enriched C16 Sphingomyelin is a standard for quantifying C16 sphingomyelin by MS. Common in eggs; less in brain/milk; interacts with cholesterol.'</p>

<p>S-Phenylmercapturic acid is a metabolite of benzene that can be used as a biomarker to assess benzene exposure.</p>

<p>α-Glucosidase-IN-87 (Compound 11c) is an orally active inhibitor of α-glucosidase with an IC50 of 119.7 μM. It exhibits hypoglycemic properties and is applicable in research on metabolic diseases such as diabetes.</p>

<p>H-Pro-Phe-OH is a dipeptide formed from proline and phenylalanine, serving as a substrate for prolylase and in peptide synthesis.</p>

<p>IETP2 targets low-density lipoprotein receptor-related protein 1 (LRP1) with a KD of 738 nM, making it useful for delivering drugs and imaging agents across the blood-labyrinth barrier (BLB).</p>

<p>Erucic acid sodium, a monounsaturated fatty acid (MUFA) extracted from the seeds of rapeseed, readily crosses the blood-brain barrier (BBB). It normalizes the accumulation of long-chain fatty acids in the brain, enhances cognitive function, and effectively prevents dementia.</p>

<p>BTT-266 is a blocker of voltage-gated calcium channel for pain management.</p>

<p>N,S-Bis-Fmoc-Glutathione is a potent inhibitor of glyoxalase II, exhibiting a K i of 0.32 mM [1].</p>

<p>Acivicin (AT-125) is a chlorinated amino acid antibiotic produced by Streptomyces porcineus, a GGT inhibitor with anticancer and antiparasitic activity.</p>

<p>3-Oxocholic acid(3-Ketocholic acid) is the metabolite of bile acid and the main product of bile degradation by Clostridium perfringens in the intestine.3-</p>

<p>KT-362 is a calcium channel blocker with antihypertensive properties that can be used in the study of cardiovascular disease.</p>

<p>11β-HSD1 inibitor 17 is an inhibitor of 11β-hydroxysteroid dehydrogenase (11β-HSD1).</p>

<p>Dimethylaminomicheliolide HCl has potential anti-inflammatory and anti-tumor activity and inhibits the proliferation of glioblastoma cells by targeting pyruvate</p>

<p>Octanoyl Coenzyme A (sodium salt) inhibits citrate synthase and glutamate dehydrogenase with an IC50 of 0.4–1.6 mM.</p>

<p>N-Fmoc-D-glutamine is Fmoc-protected alpha-glutamine. Alpha-glutamine is an α-amino acid and the most abundant free amino acid in human blood.</p>

<p>2,7"-Phloroglucinol-6,6'-bieckol serves as an effective oral dual α-amylase/α-glucosidase inhibitor, demonstrating IC 50 concentrations of 6.94 μM and 23.35 μM, respectively. This compound is beneficial in mitigating postprandial hyperglycemia among diabetic mice and is applicable in diabetes research [1].</p>

<p>3-chloro-4-sulfonyl-Benzonitrile inhibits hHSD1/mHSD1, IC50: 16nM/10nM.</p>

<p>Abz-Ser-Pro-3-nitro-Tyr is the substrate of ACE2 (angiotensin-converting enzyme-2) [1] .</p>

<p>IPH5201 is a human IgG1 monoclonal antibody (mAb) targeting ENTPD1/CD39. It enhances the accumulation of immunostimulatory ATP released by tumor cells undergoing combination chemotherapy (CT) and reduces the levels of immunosuppressive adenosine (Ado) in the tumor microenvironment (TME). IPH5201 is useful for research on antitumor immunity. Recommended isotype control: Human IgG1 kappa, Isotype Control.</p>

Compound 2058-74-4, with CAS No. 2058-74-4, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound 2058-74-4 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.

<p>UG-480 is a Gemini analog that effectively stabilizes the active VDR conformation. It exhibits antiproliferative effects in estrogen receptor-positive MCF-7 breast adenocarcinoma cells and is utilized in cancer research.</p>

<p>WAY-639921 treats cardiovascular and respiratory conditions by inhibiting PDE1c.</p>

<p>DPTIP is an effective inhibitor of neutral sphingomyelinase 2 with an IC50 value of 30 nM.</p>

<p>H-Met-Val-OH is a dipeptide inhibiting FMO1 and FMO3 and promoting neurite outgrowth, relevant for neuroregenerative and enzymatic modulation studies.</p>

<p>D-Threonine (H-D-Thr-OH) is one of the metabolites of Saccharomyces cerevisiae.</p>

<p>FABP4-IN-3 (Compound C3) is a highly selective inhibitor of FABP4, with an inhibition constant (Ki) of 25 ± 3 nM for FABP4 and a Ki of 15.03 μM for FABP3, showcasing a selectivity factor of 601 times over FABP3. It also demonstrates metabolic stability and potent anti-inflammatory activity in cells, making it a promising candidate for research in metabolic disorders, cardiac dysfunction, and inflammation-related diseases.</p>

<p>Photo-DL-lysine is a photo-reactive amino acid based on DL-lysine used to capture proteins that are post-translationally modified by lysine binding.</p>

<p>Transketolase-IN-5 (compound 6ba) is an inhibitor of transketolase. It exhibits herbicidal activity against Amaranthus retroflexus, Setaria viridis, and Digitaria sanguinalis.</p>

<p>Xanthine oxidase-IN-13 (Compound 10) is a selective inhibitor of xanthine oxidase, with an IC50 of 149.56 μM for bovine xanthine oxidase. It is utilized in the study of inflammatory arthritis.</p>

<p>α-Amylase/α-Glucosidase-IN-14 is an orally bioactive inhibitor of α-amylase and α-glucosidase, with IC50 values of 45.53 μM and 27.73 μM, respectively.</p>

<p>α-Amylase/α-Glucosidase-IN-9 (compound 5h) is a dual inhibitor of α-amylase (IC50= 16.4 μM) and α-glucosidase (IC50= 31.6 μM).</p>

<p>α-Amylase/α-Glucosidase-IN-15 (compound 6C) is an orally active inhibitor of α-glucosidase (α-Glucosidase) and α-amylase (α-amylase), with IC50 values of 21 μM and 61 μM, respectively.</p>

<p>Nε,Nε,Nε-Trimethyllysine chloride (Lys(Me)3-OH Chloride) is a methylated derivative of the amino acid lysine and a component of histone proteins.</p>

<p>Fmoc-Cys-Asp10 (TFA) is a non-releasable oligopeptide linker involved in synthesizing releasable oligopeptide linkers. These releasable linkers are used to deliver drugs to fracture-targeting oligopeptides, thereby reducing the healing time of fractured femurs.</p>

<p>α-Glucosidase-IN-46 is a potent inhibitor of α-glucosidase, with an IC50 of 26.0 μM. This compound is applicable in the research of Type 2 diabetes.</p>

<p>LYP-8 is a potent NAMPT degrader that achieves a maximum degradation rate of 97% in NAMPT within SKOV-3 cells at a concentration of 0.5 μM. LYP-8 also demonstrates anticancer activity both in vitro and in vivo.</p>

<p>IDO1-IN-24 (compound 2c) inhibits the production of IDO1 during cell assays, with an IC50 value of 17 μM.</p>

<p>AChE/BChE-IN-17 (compound 8m) is a potent inhibitor of AChE and BChE, displaying IC50 values of 125.06 nM and 119.68 nM, respectively. Additionally, AChE/BChE-IN-17 inhibits α-glucosidase, with an IC50 of 41050 nM.</p>

<p>α-Amylase/α-Glucosidase-IN-11 (Compound 5d) is an isoxazoline-indigo hybrid with notable antidiabetic properties. It acts as a competitive inhibitor of the key digestive enzymes α-amylase (IC50 = 30.39 μM) and α-glucosidase (IC50 = 65.1 μM). Additionally, it does not penetrate the blood-brain barrier.</p>

<p>α-Glucosidase-IN-57 (Compound 10c) is a competitive, orally active α-glucosidase inhibitor with an IC50 of 0.180 μM and a Ki of 0.15 μM. It effectively reduces fasting and overall blood glucose levels in mice, making it suitable for antidiabetic research.</p>

<p>Thalifendine chloride is a metabolite of berberine,the methoxy group at the C-10 position undergoes demethylation by CYP51. cytotoxicity against P-388 cells.</p>

<p>Creatine-d3 is an isotopically labeled version of creatine. Creatine is an endogenous amino acid metabolite that plays a crucial role in cellular energy, particularly within muscles and the brain.</p>

<p>CUDA is an effective soluble cyclohydrolase inhibitor with IC50 of 11.1 nM and 112 nM for mouse sEH and human sEH, respectively.</p>

<p>α-Cyclopentyl-4-(2-quinolinylmethoxy)benzeneacetic acid was identified as possible dual inhibitors for hLTA4H and hLTC4S enzymes by the computer-aided</p>

<p>Impurity C of Calcitriol is an impurity of Calcitriol.Impurity C of Calcitriol is used in the synthesis of vitamin D3.</p>

<p>Speract, a peptide from sea urchin eggs, regulates sperm motility and stimulates sperm mitochondrial metabolism.</p>

<p>Leucomyosuppressin, isolated from head extracts of the cockroach Leucophaea maderae, inhibits evoked transmitter release at the mealworm neuromuscular junction.</p>

<p>LDHA-IN-8, an inhibitor, inhibits the proliferation of pancreatic and lung cancer cells, decreasing the intracellular lactate content and increasing ROS levels.</p>

<p>Phytosterols found in algae have anti-cancer activity and are used in the study of cardiovascular diseases and cancer.</p>

<p>ERAP1-IN-3 (compound 13) is a potent inhibitor of endoplasmic reticulum aminopeptidase 1 (ERAP1), with a pIC50 value of 8.6. ERAP1-IN-3 shows potential for research in cancer immunotherapy and autoimmune disease studies.</p>

<p>AZD-3199, a β2 adrenergic receptor agonist, is used potentially for the treatment of asthma and chronic obstructive.</p>

<p>hCAII/IX-IN-1 (compound 4o) is a potent inhibitor of hCAII and hCAIX, with Ki values of 7.4 nM and 7.0 nM, respectively. It plays a significant role in cancer research.</p>

<p>α-Glucosidase-IN-82 (compound 8l) is a potent inhibitor of α-glucosidase, with an IC50 value of 13.66 μM. Its inhibitory activity is 52 times greater than that of Acarbose.</p>

<p>BE2647 is a selective inhibitor of the mitochondrial pyruvate carrier (MPC), with an EC50 of 70 nM. It exhibits good metabolic stability in mouse liver microsomes. BE2647 can be utilized in research related to metabolic diseases, metabolic-associated steatotic liver disease (MASLD), or metabolic-associated steatohepatitis (MASH).</p>

<p>Fluazuron is an insect growth regulator.</p>

<p>ISM012-042 is an orally active inhibitor of PHD1 and PHD2, with IC50 values of 1.9 and 2.5 nM, respectively. At a concentration of 2.5 μM, ISM012-042 protects Caco-2 cells from DSS-induced barrier damage. Additionally, in LPS-induced bone marrow-derived dendritic cells (BMDC) from mice, ISM012-042 exhibits anti-inflammatory properties by dose-dependently reducing the expression of IL-12 subunit IL-12p35 and TNF. It also restores intestinal barrier function and alleviates intestinal inflammation in various experimental colitis models. ISM012-042 is useful for studying intestinal mucosal repair and immune disorders.</p>

<p>4-Hydroxy Atorvastatin calcium salt is metabolised by cytochrome P450 CYP3A4 and has antimicrobial and anti-microbial activity.</p>

<p>Pentanoyl Coenzyme A (pentanoyl-CoA) Free acid is a short-chain acyl-CoA. It acts as a metabolite of 3-oxopropionyl-CoA.</p>

<p>α-Glucosidase-IN-83 (compound I-1) is a potent inhibitor of α-glucosidase, demonstrating an IC50 of 1.49 μg/mL. This compound effectively reduces blood glucose levels in vivo.</p>