Metabolism

RORγt/DHODH-IN-3 (compound (S)-14d) is a potent, orally active dual inhibitor of RORγt (IC50: 0.098 μM) and DHODH (IC50: 0.432 μM).RORγt/DHODH-IN-1 has

Phospho-L-arginine is a derivative of arginine.

SHP2-IN-9: Potent SHP2 inhibitor, IC50=1.174 μM, 85x SHP1 selectivity, crosses blood-brain barrier, hampers cancer growth.

NSC 828467 is one of the top five CA-IX inhibitors with significant in vitro anticancer activity (IC50: 27.2 nM).

COTC is an anticancer bacterial metabolite; inhibits glyoxalase with GSH, halts HeLa cell growth, and fights tumor in Ehrlich murine model.

MAGL-IN-19 (compound 7o) is a highly effective and selective inhibitor of MAGL.

Lp-PLA2-IN-6: Potent tetracyclic inhibitor of rhLp-PLA2, with pIC50 of 10.0, and potential in neurodegenerative research.

LRAT-IN-1 (compound 1) is an inhibitor of lecithin retinol acyltransferase (LRAT) with an IC50 value of 21.1 μM. This compound works by inhibiting the esterification of retinol to form retinyl esters, thereby increasing the availability of retinol in the skin to deliver anti-aging benefits. LRAT-IN-1 is under investigation for its potential use as an anti-aging ingredient in cosmetics.

GSK2945 HCl is a specific Rev-erbα antagonist, EC50: 21.5 μM (mouse), 20.8 μM (human), increases cholesterol 7α-hydroxylase.

hCAII-IN-4 (Compound 12j) is a potent inhibitor of human carbonic anhydrase II (hCA II), exhibiting an inhibitory concentration (IC50) of 7.78 μM.

CYP1B1-IN-2 (compound 9j) is a highly potent and selective inhibitor of CYP1B1, a cytochrome P450 enzyme. It exhibits an IC50 value of 0.52 nM [1].

Carbonic anhydrase inhibitor 16 (compound 1) is a CA I/CA II inhibitor with potential antiviral activity, used in virus infection studies.

HIF-1α-IN-5 is an inhibitor of HIF-1α with an IC 50 value of 24 nM in HEK293T cells that also inhibits the activity of MAO-A.

Tovinontrine (IMR-687) (IMR-687) is a potent and selective inhibitor of phosphodiesterase-9 (PDE9), designed to target sickle cell disease treatment.

Magnesium ionophore III (ETH 4030) is an ion carrier that regulates intracellular magnesium ion concentrations. It enhances cellular functions and metabolic activities by increasing the permeability of cell membranes to magnesium ions. Additionally, Magnesium ionophore III is utilized in research to explore the significance of magnesium ions in biological processes and their impact on cellular physiology.

Cilazapril, also known as Ro 31 2848, is a potent ACE inhibitor used for hypertension.

Dual inhibitor hMAO-B/MB-COMT-IN-2 targets hMAO-B (IC50: 4.27μM) & MB-COMT (IC50: 2.69μM), aids in neurodegenerative research.

Oral ATX inhibitor 12 (IC50: 1.72 nM) at 60 mg/kg prevents lung damage in C57Bl/6J mice.

NTPDase-IN-2 inhibits h-NTPDase-2/-8 (IC50: 0.04, 2.27 µM), non-competitive for h-NTPDase-1/-2 (Km: 74 µM); useful in cancer, immune, bacterial research.

Monometacrine, a cholesterol esterase inhibitor, exhibits antidepressant effects [1].

RORγt inverse agonist 34 (compound 5a) is an inverse agonist for RORγt, exhibiting an IC50 of 0.094 μM for the inhibition of RORγt-LBD. This compound is utilized in psoriasis research.

Clopidogrel-β-D-glucuronide is a metabolite of Clopidogrel. It directly interacts with the CYP2C8 enzyme and strongly inhibits the hepatic enzyme CYP2C8.

Desmonomethylpromazine is a demethylated metabolite of Promazine that can penetrate the brain. It enters red blood cells and tissues via passive diffusion and is distributed in organs such as the lungs, liver, and kidneys in rats.

AChE/PDE4-IN-1, compound 12c, dual inhibitor; IC50: 0.28μM for AChE, 1.88μM for PDE4D, may reduce Alzheimer's neuroinflammation.

DRX-065, a deuterated R-enantiomer of pioglitazone, treats NASH without PPARγ weight gain issues.

Compound 7c inhibits carbonic anhydrase II, lowering intraocular pressure in glaucomatous rabbits.

Pyripyropene A is a potent and selective inhibitor of sterol O-acyltransferase 2 (SOAT2)/acyl-coenzyme A:cholesterol acyltransferase 2 (ACAT2)(IC50 of 0.07 μM).

β-Glucuronidase/hCAII-IN-2 is a potent inhibitor of β-glucuronidase and hCA II, and their IC50 values were 670.7 μM and 21.77 μM, respectively.

BRD2879 is a potent and cell-active inhibitor of IDH1-R132H (IC50 = 50 nM).

Raloxifene N-Oxide is a Raloxifene oxidative degradation product.

Miaosporone A: angucyclic quinone, cytotoxic to MCF-7, NCI-H187, Vero cells; anti-TB and anti-malaria with IC50 of 2.4 μM, 2.5 μM.

Compound 2q: Dual MAO/aromatase inhibitor; IC50: 39 nM (MAO-B), 31 nM (aromatase). Useful in neurological/breast cancer research.

L-690330 hydrate inhibits IMPase; Ki: 0.30 μM (human), 0.42 μM (bovine cortex); 0.27 μM (recom. human), 0.19 μM (bovine).

Casein kinase1δ-IN-16 (compound 506) is an inhibitor of casein kinase 1δ (CK1δ). This compound is applicable in research related to neurodegenerative diseases.

SCP1-IN-1 (SH T-62) is a potent inhibitor of SCP1, promoting REST degradation and potentially aiding glioblastoma research.

PTP1B-IN-3 diammonium, an oral enzyme inhibitor, has potent antidiabetic and anticancer effects, with a 120 nM IC50.

PDHK-IN-5, potent PDHK2 (0.006 μM IC50) & PDHK4 (0.0329 μM IC50) inhibitor, may be explored for cancer and diabetes treatment.

P053: potent, selective CerS1 inhibitor, IC50 = 0.5µM, curbs muscle fat oxidation, affects body fat.

Myxothiazol blocks mitochondrial complex III and triggers SESN2, a gene important for stress response.

Ro 23-9358 is a potent inhibitor of secretory phospholipase A2, exhibiting anti-inflammatory properties.

CA inhibitor 4, photoprobe; targets hCA I-XIV; Ki: 640-1166 nM.

GPX4 9i is a ferroptosis inducer that exhibits cytotoxicity towards HT-1080 cells, with an IC50 of 0.007 µM. This cytotoxic effect can be mitigated by the use of the ferroptosis inhibitor, ferrostatin-1.

L 671776 is an inositol monophosphatase inhibitor.

TQ05310 is an orally active inhibitor of mutant IDH2, targeting both IDH2-R140Q (IC50=136.9 nM) and IDH2-R172K (IC50=37.9 nM) mutations. This compound suppresses the production of 2-hydroxyglutarate (2-HG) by inhibiting the enzymatic activity of mutant IDH2, and induces differentiation in cells expressing IDH2-R140Q and IDH2-R172K. TQ05310 is utilized in research on acute myeloid leukemia.

(±)-HIP-B is an excitatory amino acid transporter blocker.

'3'-Hydroxy Repaglinide, a CYP2C8 metabolite of Repaglinide, treats type II diabetes.

Oxythiamin diphosphate ammonium is a potent inhibitor of transketolase (TK).

Methyl dotriacontanoate (C32:0 FAME; Lacceric acid methyl ester) is a naturally occurring fatty acid methyl ester found in the cuticular wax of P. abies needles. It is also present in sediment samples from the Suwannee River in Florida and Lake Kivu in the East African Rift.

L 731735 is a farnesyltransferase inhibitor.

PDE4B-IN-3 is a potent inhibitor of PDE4B (IC50: 0.94 μM) and exhibits anti-inflammatory effects.

Mirivadelgat is an activator of aldehyde dehydrogenase 2 (aldehyde dehydrogenase2). It is anticipated to be useful in research related to interstitial lung disease, pulmonary arterial hypertension, and cancer.

Lp(a)-IN-7 (example 1) is an inhibitor of lipoprotein (a) [Lp(a)] formation, exhibiting an IC50 of 2.51 nM in media containing apolipoprotein B (apoB) and apolipoprotein (a). This compound is applicable in cardiovascular disease research.

SHP2 IN-1 is an allergic SHP2 (PTPN11) inhibitor(IC50 : 3 nM).

Beloranib is a fumagillin anticancer drug. Beloranib belongs to an angiogenesis inhibitor.

Arphamenine A is an inhibitor of aminopeptidase B (aminopeptidaseB) found in HMG361-CF4 of Actinomadura azurea. It exhibits inhibitory effects against Sarcoma 180 and invasive micropapillary carcinoma (IMC).

Carbonic anhydrase inhibitor 3 (compound 11g) is an inhibitor of carbonic anhydrase II that reduces the intraocular pressure in glaucomatous rabbits [1].

HSD17B13-IN-95 (1) serves as an inhibitor for 17 β-hydroxysteroid dehydrogenase (HSD17B13), exhibiting an IC50 value of <0.1 μM for estradiol. It is applicable in researching nonalcoholic fatty liver disease [1].

FTI-2153 TFA inhibits farnesyltransferase with high selectivity (IC50: 1.4 nM), over 3000x more than Rap1A processing.

CAII-IN-3, a thiosemicarbazone, potently inhibits CA-II with an IC50 of 13.4 μM.

PENAO is a potent mitochondrial toxin for tumor cells. It deactivates the mitochondria of tumor cells by targeting the adenine nucleotide translocase in the cell membrane.

AChE/BChE-IN-24 (compound 5k) functions as a neuroprotective agent by inhibiting acetylcholinesterase. It targets both AChE and BChE, demonstrating IC50 values of 16.38 μM and 10.44 μM, respectively.

δ-CEHC, a δ-tocopherol metabolite, exhibits antioxidant activity [1].

GSK 366 is a potent kynurenine-3-monooxygenase (KMO) inhibitor (IC50s: 0.7 nM and 2.3 nM for P. fluorescens-KMO and human KMO).

[11C]MeS-IMPY exhibits a higher binding affinity for β-amyloid plaques extracted from Alzheimer's disease (AD) brains or AD brain homogenates than IMPY, with Ki values of 7.93 nM and 8.95 nM, respectively. [11C]MeS-IMPY is a potential radioactive ligand for positron emission tomography (PET) imaging of β-amyloid plaques.

1-Stearoyl-sn-glycerol 3-phosphate sodium, a biologically active phospholipid, plays a crucial role in regulating cell motility, proliferation, invasion, survival, and the production of growth factors through interactions with G protein-coupled receptors (GPCR). Synthesized during the formation of membrane phospholipids, this compound typically has a low plasma concentration (approximately 100nM) and originates from various cell types, including activated platelets, epithelial cells, leukocytes, neuronal cells, and tumor cells. Its distinctive structure features stearic acid at the sn-1 position and a hydroxyl group at the sn-2 position.

RMGPa-IN-1 (Compound 10C) is an inhibitor of rabbit muscle glycogen phosphorylase a (RMGPa), exhibiting an IC50 value of 82.5 μM. This compound holds potential for research in diabetes.

α-Glucosidase-IN-17 (Compound 12B) is a potent and orally active inhibitor of α-glucosidase, demonstrating antidiabetic activity with an inhibitory

EB-0150 inhibits ER α-Glu I/II (IC50: 0.73/0.0337 μM), is an N-substituted valerian with antiviral effects, and has drug discovery potential.

DOCP (2-((2,3-Bis(oleoyloxy)propyl)dimethylammonio)ethyl hydrogen phosphate) is a lipid characterized by an opposite charge orientation compared to traditional phosphatidylcholine (PC) lipids, featuring quaternary ammonium near the bilayer interface and phosphate groups projecting into the aqueous environment. This unique structure of iPC lipids presents an excellent opportunity to investigate the biophysical characteristics and biological activities influenced by the reversal of surface charges on bilayers.

Carbonic anhydrase inhibitor 17 (compound 7c) is a pyrazine-based sulfonamide that acts as a carbonic anhydrase II inhibitor, with an IC50 value of 0.63 nM.

Diacylglycerol Acyltransferase Inhibitor-1, a diacylglycerol acyltransferase (DGAT1) inhibitor, effectively suppresses the activity of DGAT1.

FXIa-6f is a high affinity, orally bioavailable macrocyclic FXIa inhibitor with antithrombotic activity in preclinical species

Diacylglycerolacyltransferaseinhibitor-2 (Example 8) acts as an inhibitor for diacylglycerol acyltransferase 2 (DGAT2), exhibiting an IC50 value of 3.7 nM.

Human enteropeptidase-IN-2 is a potent inhibitor of enteropeptidase (enteropeptidase) and can be used in anti-obesity studies.

CK1δ-IN-3 (compound 376) is a CK1δ (casein kinase 1δ) inhibitor that can be used to study neurodegenerative diseases such as Alzheimer's disease.

Docosapentaenoic acid (22n-3) sodium is a component of phospholipids. It exhibits inhibitory activity against α-amylase and α-glucosidase, with IC50 values of 17 μg/mL and 22 μg/mL, respectively. Additionally, Docosapentaenoic acid 22n-3 sodium enhances cell viability and has mild anti-inflammatory effects.

MAGL-IN-18 (compound 118) serves as a highly potent inhibitor of Monoacylglycerol lipase (MAGL), demonstrating an IC 50 value of 0.03nM.

Compound 13, identified as h15-LOX-2 inhibitor 3, exhibits inhibitory activity against h15-LOX, with IC50 and Ki values of 25 μM and 15.1 μM, respectively.

Rivaroxabandiol is a metabolite of Rivaroxaban, which is a potent and selective direct inhibitor of coagulation factor Xa (FXa) with an IC50 of 0.7 nM and a Ki of 0.4 nM.

MK-3168 (12C) functions as a FAAH inhibitor, exhibiting IC50 values of 1.0 nM, 5.5 nM, and 1.7 nM for human, rhesus, and rat respectively. It demonstrates effective brain uptake and FAAH-specific signaling. Additionally, 11 C MK-3168 is applicable as a FAAH PET tracer.

Urobilin hydrochloride, a metabolic byproduct of Hemoglobin, is excreted through urine and feces in various mammals. It also serves as an indicator of human waste contamination.

AChE/hCA I-IN-1 (Compound L3) is an inhibitor of acetylcholinesterase (AChE) and carbonic anhydrase (CA), effectively inhibiting AChE, hCA I, and hCA II with IC50 values of 302 nM, 265 nM, and 283 nM, respectively.

PAT-347 is a potent inhibitor of Autotaxin, an enzyme linked to cell survival and diseases like cancer and fibrosis.

PTP1B-IN-16: selective benzimidazole inhibitor of PTP1B, Ki: 12.6 μM, potential for type 2 diabetes research.

hCAVII/IX-IN-1 (compound 4) functions as an inhibitor of hCAVII/IX, exhibiting Ki values of 56.5 nM and 38.2 nM, respectively. It is applicable in the field of cancer research.

Quinapril is an orally active, non-peptide, and non-thiol angiotensin-converting enzyme (ACE) inhibitor. It primarily blocks the conversion of angiotensin I to angiotensin II in both plasma and tissues. Upon enzymatic hydrolysis, Quinapril is converted into the pharmacologically active Quinaprilat and is effective in hypertension models.

Glycerophosphoglycerol is a precursor in phospholipid synthesis. By enhancing phospholipid formation, it aids in the reconstruction and proliferation of membrane structures in tumor cells. Glycerophosphoglycerol holds promise for research in breast cancer cells.

RXR antagonist 1 is a Retinoid X Receptor (RXR) modulator that exhibits high RXR antagonism (pA2: 8.06). RXR antagonist 1 can be used to study type 2 diabetes.

Lunacalcipol is used for the treatment of Secondary Hyperparathyroidism.

Complex III-IN-1 inhibits complex III, has antifungal properties, and an EC50 of 18.53 mg/L against S. sclerotiorum.

SEH inhibitor-2 is an orally active sEH blocker (IC50=0.9 nM) with predicted 71.2-88.4% absorption, potentially aiding cardiovascular health.

MolPort-010-778-422 is a high-affinity inhibitor targeting the ACE2 receptor of the SARS-CoV-2 virus. It demonstrates remarkable antiviral activity with an IC50 of 8.9 nM and holds promise for use in studies related to SARS-CoV-2.

C16-18:1 PE is a lipid known for its role in facilitating membrane fusion and enhancing endosomal escape, significantly boosting mRNA delivery efficiency. This compound is utilized in the synthesis of lipid nanoparticles (LNP).

orally active ghrelin receptor (GHS-R1a) agonist

(R)-2-formamido-4-methylpentanoic acid is a derivative of leucine.

Deamino-NAD sodium, a structural analog of NAD+, serves as a substrate for rabbit muscle glyceraldehyde 3-phosphate dehydrogenase (GPDH) in glycolysis. It exhibits a Km of 2300 pm and a Kd of 112 pm.