Metabolism

<p>DSPE-PEG2000-R8 is a PEGylated compound composed of DSPE and the cell-penetrating peptide (R8). It can be applied in drug delivery.</p>

<p>Kahalalide A has antimycobacterial activity isolated from the mollusk Elysia rufescens.</p>

<p>16(S)-HETE, a CYP450 byproduct of arachidonic acid, halts kidney ATPase by 60% at 2µM when angiotensin II is present.</p>

<p>CETP-IN-4 is a cholesteryl ester transfer protein (CETP) inhibitor.</p>

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

<p>BC 11-38 is a potent, selective PDE biodepressant which is mainly effective against PDE11 (IC50 : 0.28 μM).</p>

<p>Quinaprilat: active form of quinapril; treats heart failure, hypertension.</p>

<p>N-Benzoyl-L-Leucine is a leucine derivative exhibiting antibacterial activity against Staphylococcus aureus.</p>

<p>Poststatin is a prolyl endopeptidase inhibitor produced by Streptomyces viridochromogenes MH534-30F3.</p>

<p>3-Hydroxysebacic acid, an endogenous metabolite found in urine, is utilized in the study of Medium Chain Acyl-CoA Dehydrogenase Deficiency (MCADD) [1] [2].</p>

<p>Cholesteryl Linolenate is a human endogenous metabolite.</p>

<p>Dazonone (Imidazo[2,1-b]quinazolin-2(3H)-one, 6-chloro-1,5-dihydro-3-methyl-) is a specific PDE III inhibitors.</p>

<p>2,3-Dihydroxybenzaldehyde exhibits activity against NADH dehydrogenase (Km = 35 µM) and can be used in biochemical experiments and drug synthesis.</p>

<p>α-Amylase/α-Glucosidase-IN-4 (compound 5), a dual inhibitor targeting α-amylase (Amylases) and α-glucosidase (Glucosidase), exhibits potent inhibition with IC50</p>

<p>PROTAC PTPN2 degrader-2 (example 187B) is a potent agent capable of degrading PTPN2, which holds potential for research in cancer and metabolic diseases [1].</p>

<p>Tadalafil: a carboline-based PDE5 inhibitor, treats erectile dysfunction, prostatic hyperplasia, and pulmonary hypertension.</p>

<p>Fibrostatin C is an inhibitor of prolyl 4-hydroxylase. It is produced by Streptomyces catenulae subsp.</p>

<p>DSPE-PEG1000-APRPG is a PEG compound composed of DSPE and the APRPG peptide. It is applicable for drug delivery.</p>

<p>1,4-Dihydropyridine acts as an antagonist for calcium channels (calcium channel), specifically blocking the L-type calcium channels. This action reduces the influx of calcium ions into cardiac and vascular smooth muscle cells, consequently decreasing cardiac contractility and heart rate, dilating blood vessels, and lowering blood pressure.</p>

<p>(±)13-HODE cholesteryl ester was originally extracted from atherosclerotic lesions and shown to be produced by Cu2+-catalyzed oxidation of LDL.</p>

<p>Dactylocyclines A: novel antibiotic from Dactylosporangium, effective against tetracycline-resistant microbes.</p>

<p>Allotetrahydrocortisol (5a-Tetrahydrocortisol) is a metabolite of Cortisol. Cortisol is the main glucocorticoid in human.</p>

<p>1-(2-Quinoxalinyl)-1,2,3,4-butanetetrol is a quinoxaline derivative and endogenous metabolite applicable to biochemical experiments and drug synthesis research.</p>

<p>O-Demethyl Lenvatinib, a Lenvatinib metabolite, is an oral TKI targeting VEGFR, FGFR, PDGFR, KIT &amp; RET with potent antitumor effects.</p>

<p>Ionizable Lipid 4 is an ionizable cationic lipid that forms as a product of the rearrangement of cationic lipid CA-lipid 5 under hydrogen peroxide induction.</p>

<p>Monoisobutyl phthalic acid is a metabolite of phthalate that is in human semen and in meconium.</p>

<p>Alpha-2,6-Sialyltransferase (Pd26ST) efficiently catalyzes the sialylation of both terminal and internal galactose and N-acetylgalactosamine residues, resulting</p>

<p>Aldosterone 21-sulfate sodium salt is a cholesterol metabolite found in urine.</p>

<p>'[pTyr5] EGFR (988-993) is a phosphorylated peptide from EGFR's Tyr992 site, often bound to inactive PTP1B.</p>

<p>Compound 5C, referred to as Pkm2-in-4, is a selective PKM2 inhibitor (IC50 = 0.35 µM) that modulates pyruvate-dependent respiration and promotes mitochondrial</p>

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

<p>DSPE-PEG2000-Azide ammonium is a lipid-based azide compound used in forming micelles for nanoparticle drug delivery. It serves as a click chemistry reagent and includes an azide group that reacts with molecules containing an alkyne group through a copper-catalyzed azide-alkyne cycloaddition reaction (CuAAc). Additionally, it can engage in a strain-promoted azide-alkyne cycloaddition (SPAAC) with molecules containing DBCO or BCN groups.</p>

<p>GS-704277, a Remdesivir metabolite, shows potent in vitro effects against COVID-19.</p>

<p>DSPE-PEG2000-CCK8 is a PEG compound comprising DSPE and Cholecystokinin-8 (CCK8). Cholecystokinin-8 exhibits peptide activity responsible for regulating gallbladder contractions and digestive system functions. DSPE-PEG2000-CCK8 is applicable for drug delivery.</p>

<p>CYP1B1-IN-7 is a CYP1B1 inhibitor that can be used in synergy with anticancer compounds for the treatment of cancers.</p>

<p>14,15-LTD4, an eoxin synthesized by eosinophils, mast cells, and nasal polyps, has modest contractile activity but can increase vascular permeability.</p>

<p>α-Glucosidase-IN-67 (compound 5k) is a potent inhibitor of α-glucosidase, exhibiting IC50 values of 0.31 µM for α-glucosidase and 4.51 µM for α-amylase. This compound shows potential for research in type 2 diabetes.</p>

<p>α-Muricholic acid is the most abundant primary bile acid in rodents.</p>

<p>Imidazole-d4 is an isotope-labeled variant of imidazole, which is a heterocyclic aromatic compound. Imidazole molecules serve as inhibitors for acetylcholinesterase (AChEI) and xanthine oxidase (XO) and have been utilized as corrosion inhibitors. They display a range of biological activities, including antifungal, antitubercular, anti-inflammatory, antioxidant, and analgesic properties. Imidazole inhibits platelet microsomes from converting endoperoxides (PGG2 and PGH2) into thromboxane A2. Additionally, imidazole derivatives show inhibitory effects on the SARS-CoV-2 3CLpro enzyme, offering potential for research in Alzheimer’s disease, gout, COVID-19, and thrombotic disorders.</p>

<p>Naphthol AS-GR phosphate disodium: intense green fluorescent probe for phosphatases in histochemistry.</p>

<p>D-3, a phosphorpeptide, is an efficient, simple, and specific iPSC-eliminating agent.</p>

<p>Clocortolone, a medium-strength corticosteroid, treats dermatitis as a cream ester called clocortolone pivalate.</p>

<p>TDO-IN-2 is an orally active TDO inhibitor with an IC50 of 1.25 μM. It exhibits antitumor activity in a Hepa1-6 liver cancer allograft mouse model. Additionally, TDO-IN-2 works synergistically with PD-1/PD-L1 inhibitor BMS-202, making it useful for studying tumor immune tolerance.</p>

<p>Boc-IEGR-AMC: fluorogenic substrate for factor Xa and Halocynthia roretzi acrosin.</p>

<p>Toddacoumalone, a natural PDE4 inhibitor, shows promise for inflammatory disease research.</p>

<p>Creatine riboside, a urinary metabolite, is a diagnostic and prognostic biomarker of lung cancer.</p>

<p>IDO-IN-15 is an IDO1 inhibitor ( IC 50 &lt; 0.51 nM).</p>

<p>Myr-TAT-CBD3, a CRMP2-CaV2.2 interaction inhibitor, has been shown to significantly attenuate carrageenan-induced thermal hypersensitivity and reverse thermal</p>

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

<p>Hepaxanthin is a carotenoid.</p>

<p>PDE1-IN-8 (Compound 3f) acts as an inhibitor of PDE1, with an IC50 of 11 nM. It hinders cAMP and cGMP signaling pathways, impeding the differentiation and proliferation of cells into myofibroblasts, and demonstrates antifibrotic effects in the Bleomycin-induced rat model of pulmonary fibrosis.</p>

<p>2,4-Dimethylquinoline is a potential CYP1A2 inhibitor , and it also exhibits weak inhibitory activity against CYP2A5, CYP2A6, and CYP2B6.</p>

<p>Vitamin K5, a photosensitizer &amp; antimicrobial, inhibits PKM2, PKM1 &amp; PKL, induces apoptosis in colon cells, and preserves food &amp; medicine.</p>

<p>Cell-penetrating peptide</p>

<p>DSPE-PEG2000-YIGSR is a PEG compound composed of DSPE and the biomimetic peptide YIGSR. YIGSR interacts with the 67 kDa laminin-binding protein (LBP), enhancing the adhesion and proliferation of various cell types, including endothelial cells, fibroblasts, and smooth muscle cells. DSPE-PEG2000-YIGSR is applicable in drug delivery.</p>

<p>PF-07247685, a potent BCKDC kinase (BDK) inhibitor (EC 50 = 2.2 nM), enhances the binding between BDK and the BCKDH E2 core subunit to block E1 phosphorylation.</p>

<p>RXP 407 selectively inhibits ACE N-domain, preserving acetyl-Ser-Asp-Lys-Pro and not affecting angiotensin I in vivo.</p>

<p>Methylbenzethonium chloride hydrate exhibits broad-spectrum antimicrobial activity against bacteria, viruses, and fungi. Additionally, it is utilized as a preservative in cosmetics and pharmaceutical formulations to inhibit microbial growth.</p>

<p>Cyclosporin A-Derivative 3 is a derivative of Cyclosporin A with calcineurin inhibition [1] .</p>

<p>Compound 56 (Antidiabetic agent 2) is a glucose-uptake promoter that inhibits DPP-4, PTP-1B, α-amylase, and α-glucosidase, with IC50 values of 0.036, 0.042, 0.</p>

<p>NF-κB/HIF-1α-IN-1 (compound 9c) effectively inhibits the NF-κB activation pathway and demonstrates selective antifibrotic activity. This compound exhibits no significant cytotoxicity in NCI tumor cell lines. In rat models, NF-κB/HIF-1α-IN-1 successfully ameliorates liver fibrosis, suppresses the expression levels of NF-κB and HIF-1α, and induces Nrf2.</p>

<p>CAIX/CAXII-IN-4 (Compound 7h) is an inhibitor of carbonic anhydrase (CA) that binds to CAIX, CA XII, and CAII with Ki values of 1.324 μM, 0.435 μM, and 3.035 μM, respectively. This compound exhibits broad-spectrum anti-tumor activity and inhibits the proliferation of central nervous system tumor cells U251, with a GI50 of 0.361 μM.</p>

<p>Mortatarin G (compound 3), a prenylated flavonoid derived from mulberry leaves, demonstrates potent α-glucosidase inhibition, evidenced by an IC50 value of 20.4</p>

<p>1,2,3,6,7,8-Hexachlorodibenzofuran (1,2,3,6,7,8-HxCDF) is a type of polychlorinated dibenzofuran (PCDF). It promotes the expression of aryl hydrocarbon hydroxylase (AHH) and ethoxyresorufin-O-deethylase (EROD) genes in H-4-II-E rat hepatoma cells with EC50 values of 1.47 and 1.24 nM, respectively. 1,2,3,6,7,8-HxCDF also reduces rat body weight, causes thymic atrophy, and induces the expression of cytochrome P450 (CYP) subtype CYP1A1 and 4-chlorobiphenyl hydroxylase genes with EC50 values of 3.2, 0.9, 0.35, and 0.21 µmol/kg.</p>

<p>MK-8245 trifluoroacetate: Potent liver-targeting SCD inhibitor, IC50=1nM (human). Anti-diabetic/anti-dyslipidemic. Selective, with low adverse event exposure.</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>2'',3''-Di-O-acetyl-5''-deoxy-5-fuluro-D-cytidine is a derivative of capecitabine.</p>

<p>A unique collection of 193 bioactive compounds specifically targeting adrenergic receptors, effective tool for screening new drugs or new target identification;</p>

<p>2,6-Diphenylpyridine is toxic to MDA-MB-231 cells and has anticancer potential.</p>

<p>Ophiobolin A: Fungal metabolite, phytotoxin, inhibits calmodulin-activated phosphodiesterase (IC50: 9μM), with antimicrobial and anticancer properties.</p>

<p>OH-Chol is a cationic cholesterol used for siRNA delivery and gene silencing in cells and mice, often in lipoplexes or nanoparticles.</p>

<p>7-Methylguanosine 5’-diphosphate (7-Methyl-GDP) sodium, a cap analog, is utilized in the synthesis of mRNA cap analogues[1].</p>

<p>PDE10A-IN-5 (Compound A30) is an orally active inhibitor of phosphodiesterase 10A (PDE10A) with an IC50 value of 3.5 nM. By inhibiting PDE10A, it activates the cyclic adenosine monophosphate (cAMP)-related signaling pathway, exhibiting activity against pulmonary vascular remodeling. This compound is applicable to research in the field of pulmonary arterial hypertension.</p>

<p>BAY-588 is an inactive control probe of BAY-876 which is an inhibitor of GLUT1.</p>

<p>N-Methyl pemetrexed, an impurity found in Pemetrexed, serves as an antifolate cytotoxic agent utilized in cancer research [1].</p>

<p>Glutarylcarnitine lithium indicates malonic aciduria, glutaric aciduria I in newborn screenings.</p>

<p>L-Lysine, sulfite (2:1) is a drug/ therapeutic agent.</p>

<p>2-Hydroxy atorvastatin lactone, a metabolite of Atorvastatin, is an orally active HMG-CoA reductase inhibitor that efficiently reduces blood lipids [1][2].</p>

<p>Valienamine: an alpha-glucosidase inhibitor found in validamycin A and antidiabetic acarbose.</p>

<p>Cholesterol nervonate is a cholesterol ester found in human meibum, used experimentally in synthetic liposomes for biophysics and drug delivery research.</p>

<p>IDO1-IN-7 is a potent IDO1 inhibitor with a 6.1 nM IC50 and immunomodulatory effects for cancer research.</p>

<p>5-(3'-Hydroxyphenyl)-γ-valerolactone, a metabolite resulting from the transformation of polyphenols such as (+)-catechin and (−)-epicatechin by gut microbiota,</p>

<p>(S)-Higenamine hydrobromide, S-enantiomer for benzylisoquinoline synthesis, results from dopamine and 4-HPAA condensation by NCS.</p>

<p>4-Hydroxyphenylbutazone, a Phenylbutazone metabolite, enhances PHS's peroxidase activity as an NSAID.</p>

<p>HIV-1 Inhibitor-58 (Compound 10c) is a non-nucleoside reverse transcriptase inhibitor with broad-spectrum antiviral properties, effective against both wild-type</p>

<p>cis-5-Tetradecenoic acid, found in blood, helps study Long Chain 3-Hydroxyacyl-CoA Dehydrogenase Deficiency.</p>

<p>GLX481369 is a redox-active substance that functions as an NOX4 inhibitor, exhibiting antioxidant effects [1].</p>

<p>DOTA-XYIMSR-01 is a molecular probe targeting CAIX, capable of being labeled with 177Lu for the treatment and localization of malignant gliomas. The uptake of [177Lu]Lu-XYIMSR-01 in U87MG tumors is 6.19% injected dose per gram (% ID/g), with a tumor-to-muscle uptake ratio of 20.14. In an orthotopic glioma model, co-administration with temozolomide significantly enhances survival rates and inhibits tumor growth in mice. DOTA-XYIMSR-01 shows potential for research in the field of cancer treatment.</p>

<p>DKI5, a LOX-1 inhibitor with 22.5 μM IC50, may exhibit anti-inflammatory, antioxidant, and anti-lipid peroxidation effects in vitro.</p>

<p>NAMPT Degrader-3 (compound C5) is a NAMPT degrader that functions through a VHL- and proteasome-dependent mechanism.</p>

<p>h-NTPDase-IN-4, a pan-inhibitor, targets h-NTPDase1/2/3/8 with IC50s: 3.58, 10.21, 0.13, 13.57 μM.</p>

<p>Pi-Methylimidazoleacetic acid is a potential neurotoxin.</p>

<p>ACAT-IN-3, a potent inhibitor of acyl-Coenzyme A: cholesterol acyltransferase (ACAT), effectively suppresses NF-κB dependent transcription.</p>

<p>Carboxylesterase-IN-1, a pesticide inhibits carboxylesterase at 50 μg/mL, akin to triphenyl phosphate.</p>

<p>L-Pyroglutamic acid β-naphthylamide (PYR) is a derivative of glutamic acid.</p>

<p>6α-hydroxy Paclitaxel (6α-OH-PTX) is a major metabolite of the anticancer compound paclitaxel and is partially cytotoxic.</p>

<p>DSPE-PEG5000-pPB is a PEG compound composed of DSPE and the cyclic oligopeptide (pPB). The pPB component has high binding affinity to PDGFRβ, which is overexpressed on activated hepatic stellate cells (HSC). DSPE-PEG5000-pPB is applicable for drug delivery.</p>

<p>(±)-trans-1,2-Bis(2-mercaptoacetamido)cyclohexane (BMC) is a cyclohexane with two mercaptoacetamido groups.</p>

<p>Isobutyryl-L-carnitine chloride is a potential clinical OCT1 biomarker for DDI evaluation and can be used to study heart failure.</p>

<p>Manoyl oxide is a proposed intermediate in the biosynthesis of forskolin and other medically important labdane-type terpenoids.</p>