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By Targets:	5-HT Receptor (1) Amylases (1) Apoptosis (3) Autophagy (1) Bacterial (2) Bcl-2 Family (1) Biochemical Assay Reagents (1) Btk (1) Carbonic Anhydrase (2) Caspase (2) Cholinesterase (ChE) (1) Complement System (1) DNA/RNA Synthesis (1) Drug Intermediate (2) Drug Metabolite (2) EGFR (3) Endogenous Metabolite (5) Ferroptosis (2) Fungal (1) Glycosidase (1) IDE (1) IRAK (1) JAK (1) Monoamine Oxidase (2) mTOR (1) P-glycoprotein (1) PARP (1) Proteolytic Enzyme (1) Raf (1) Reactive Oxygen Species (ROS) (1) Reference Standards (1) SARS-CoV (1)
By Research Areas:	Cancer (10) Cardiovascular Disease (1) Endocrinology (1) Infection (5) Inflammation/Immunology (5) Metabolic Disease (3) Neurological Disease (6)

By Targets:

5-HT Receptor (1)

Amylases (1)

Apoptosis (3)

Autophagy (1)

Bacterial (2)

Bcl-2 Family (1)

Biochemical Assay Reagents (1)

Btk (1)

Carbonic Anhydrase (2)

Caspase (2)

Cholinesterase (ChE) (1)

Complement System (1)

DNA/RNA Synthesis (1)

Drug Intermediate (2)

Drug Metabolite (2)

EGFR (3)

Endogenous Metabolite (5)

Ferroptosis (2)

Fungal (1)

Glycosidase (1)

IDE (1)

IRAK (1)

JAK (1)

Monoamine Oxidase (2)

mTOR (1)

P-glycoprotein (1)

PARP (1)

Proteolytic Enzyme (1)

Raf (1)

Reactive Oxygen Species (ROS) (1)

Reference Standards (1)

SARS-CoV (1)

By Research Areas:

Cancer (10)

Cardiovascular Disease (1)

Endocrinology (1)

Infection (5)

Inflammation/Immunology (5)

Metabolic Disease (3)

Neurological Disease (6)

Inhibitors & Agonists

Screening Libraries

Biochemical Assay Reagents

Natural
Products

Cat. No.	Product Name	Target	Research Areas	Chemical Structure

HY-113157

Estrone 3-glucuronide	Drug Metabolite Endogenous Metabolite	Endocrinology
Estrone 3-glucuronide is a dominant urinary metabolite of Estradiol (HY-B0141) and urinary marker for female fertile window prediction. Estrone 3-glucuronide can be used in combination with luteinizing hormone in ovulation prediction kits ^[2].

HY-N1464A

Aristolone	Complement System Apoptosis	Cancer
Aristolone is a sesquiterpene that can be isolated from Aristolochia debilis, Rosmarinus officinalis and Ficus Auriculata. Aristolone in Ara Fruit can be used as a prediction of apoptosis in HeLa cells. Aristolone inhibits the C1 complement component. Aristolone produces cytotoxicity effects on cells. Aristolone has anticancer properties and can be studied in research for cervical cancer .

HY-113111

11,12-DiHETrE	Drug Metabolite	Inflammation/Immunology
11,12-DiHETrE is a dihydroxy fatty acid metabolite of Arachidonic Acid (HY-109590). 11,12-DiHETrE is converted to 11,12-DiHETrE under elevated soluble epoxide hydrolase (sEH) activity, a process closely related to inflammation and oxidative stress. 11,12-DiHETrE can serve as a single biomarker to differentiate between NAFL (non-alcoholic fatty liver disease) and NASH (non-alcoholic steatohepatitis). 11,12-DiHETrE can be used in studies on preterm birth, autism, and pulmonary hypertension .

HY-100978

(±)-Hexanoylcarnitine chloride DL-Hexanoylcarnitine chloride	Endogenous Metabolite	Metabolic Disease
(±)-Hexanoylcarnitine chloride is a fatty acid metabolite that breaks down fatty acids into energy that can be used by the body. (±)-Hexanoylcarnitine chloride also serves as a specific and easily detectable biomarker for rat skeletal muscle toxicity. Cerivastatin (HY-129458) and TMPD (HY-W012145) induce an increase in Hexanoylcarnitine in rats in a metabolomic analysis of the rectus femoris muscle. In type 2 diabetes, Hexanoylcarnitine is also significantly associated with and improves prediction of all-cause mortality. Hexanoylcarnitine is a biomarker for the identification of novel pathogenic pathways .

HY-W157689

IDE-IN-2 1 Publications Verification	Proteolytic Enzyme IDE	Infection Metabolic Disease Cancer
IDE-IN-2 (Compound 4) is an inhibitor for insulin-degrading enzyme. IDE-IN-2 is predicted to have CYP3A4, CYP2C19, hERG, NADP+, HIF1α and histidine kinase inhibitory activities, and has potential biological activity in anti-diabetic, anti-tumor, anti-bacterial aspects, according to the in silico prediction .

HY-147027

PARP-1-IN-2	PARP Caspase Apoptosis	Neurological Disease Inflammation/Immunology Cancer
PARP-1-IN-2 (compound 11g) is a potent PARP1 inhibitor, with an IC₅₀ of 149 nM, and ADME prediction indicates it has high blood-brain barrier permeability. PARP1-IN-2 shows significantly potent anti-proliferative activity against Human lung adenocarcinoma epithelial cell line A549. PARP1-IN-2 can induce A549 cells apoptosis .

HY-173313

Ferroptosis-IN-19	Ferroptosis	Cardiovascular Disease
Ferroptosis-IN-19 (compound C18) is a strong cellular ferroptosis inhibitor with an IC₅₀ value of 0.097 μM. Ferroptosis-IN-19 shows high metabolic stability and favorable BBB permeability prediction. Ferroptosis-IN-19 has in vivo neuroprotection against ischemic brain injury in mice .

HY-177767

EY-CBS	Biochemical Assay Reagents	Others
EY-CBS is a synthetic and rigid cross linker. EY-CBS reacts selectively with cysteines in a-helices, to stabilize the connecting helix. EY-CBS can be used for the study of the structural stability of protein polypeptides .

HY-Y1013

5-Bromonicotinic acid	Drug Intermediate	Others
5-Bromonicotinic acid can be used as a pharmaceutical intermediate to synthesize 5-aryloyl nicotinic acid compounds. 5-Bromonicotinic acid has the characteristics of good drug similarity, high oral bioavailability, and low toxicity through molecular docking prediction. 5-Bromonicotinic acid has good binding ability with hepatitis virus proteins (binding energy: -4.7 to -5.3 kcal/mol) .

HY-178282

JAK1-IN-19	JAK	Inflammation/Immunology
JAK1-IN-19 (Compound 18) is a potent JAK1 inhibitor with IC₅₀s of 0.02, 0.5, 91 and 0.2 nM against JAK1, JAK2, JAK3 and TYK2. JAK1-IN-19 exhibits improved rat and human intrinsic clearance. JAK1-IN-19 can be used for the studies of atopic dermatitis and other autoimmune diseases .

HY-168511

DNA Gyrase-IN-13	DNA/RNA Synthesis Bacterial	Infection
DNA Gyrase-IN-13 (compound 1b) is a DNA Gyrase inhibitor. DNA Gyrase-IN-13 has antibacterial activity. DNA Gyrase-IN-13 has an IC₅₀ value of 1.81 μM for Staphylococcus aureus DNA gyrase .

HY-117831

NSC-79887	Endogenous Metabolite Bacterial	Infection
NSC-79887 is a nucleoside hydrolase (NH) inhibitor with activity against Bacillus anthracis. NSC-79887 is considered a good candidate inhibitor of nucleoside hydrolases for biological testing and further development. The pharmacokinetic (ADMET) prediction of NSC-79887 showed that all physicochemical parameters were within the acceptable range for human use .

HY-163380

CA/MAO-B-IN-1	Carbonic Anhydrase	Neurological Disease
CA/MAO-B-IN-1 (Compound 78) is a dual inhibitor for human brain carbonic anhydrases (CA) and Monoamine Oxidase-B (MAO-B), with IC₅₀s of 8.8 and 7.0 nM, respectively. CA/MAO-B-IN-1 reveals a human oral absorption of 71.9% through in silico prediction .

HY-163415

MAO-IN-5	Monoamine Oxidase	Neurological Disease
MAO-IN-5 (Compound ZINC000016952895) is a monoamine oxidase (MAO) inhibitor. According to the prediction of Swiss ADME, MAO-IN-5 can inhibit the CYP enzyme family, has blood-brain barrier (BBB) permeability, and has a high gastrointestinal absorption rate. MAO-IN-5 can be used in the study of neurological diseases .

HY-B1844

Flucythrinate	Endogenous Metabolite	Cancer
Flucythrinate is a synthetic pyrethroid with endocrine suppressive properties. Flucythrinate showed good binding affinity to the vitamin D nuclear receptor (VDR) with a score of -11.0 kcal/mol. Flucythrinate has been proposed as a multi-target ligand that may interact with several proteins associated with breast cancer. The screening method for Flucythrinate showed good accuracy in binding site prediction and affinity estimation .

HY-151154

EGFR/HER2/DHFR-IN-1	EGFR	Cancer
EGFR/HER2/DHFR-IN-1 is a potent anticancer agent with high selectivity against MCF-7 breast cancer cells. EGFR/HER2/DHFR-IN-1 is a multiple inhibitor of EGFR/HER2 kinase and DHFR, with IC₅₀s of 0.153 μM, 0.108 μM, 0.291 μM, respectively. EGFR/HER2/DHFR-IN-1 arrests cell cycle at G1/S and induces cells apoptosis .

HY-151158

EGFR/HER2-IN-7	EGFR	Cancer
EGFR/HER2-IN-7 is a potent anticancer agent with high selectivity against MCF-7 breast cancer cells. EGFR/HER2-IN-7 is a EGFR/HER2 kinase and DHFR inhibitor, with IC₅₀s of 0.18 μM (EGFR), 0.146 μM (HER2), respectively. EGFR/HER2-IN-7 shows moderate inhibition on DHFR (IC₅₀=0.907 μM) .

HY-147919

Antifungal agent 33	Fungal	Infection
Antifungal agent 33 (compound 4e) is a potent antifungal agent. Antifungal agent 33 exhibits remarkable antifungal activity against C. albicans, with a MIC of 16 μg/mL. Antifungal agent 33 shows potent inhibitory activity against Lanosterol 14α-demethylase (CYP51), with an IC₅₀ of 0.19 μg/mL .

HY-172678

PUC-10	5-HT Receptor mTOR Autophagy	Neurological Disease
PUC-10 is a 5-HT₆ receptor antagonist with a K_i of 14.6 nM and an IC₅₀ of 32 nM. In silico predictions suggest that PUC-10 is orally active and can cross the blood-brain barrier. PUC-10 can induce autophagy in SH-SY5Y cells by inhibiting the mTOR pathway. PUC-10 can be used in the research of neurological disorders .

HY-146113

IRAK4-IN-15	IRAK	Cancer
IRAK4-IN-15 (compound 35) is a potent and selective IRAK4 inhibitor with an IC₅₀ of 0.002 µM. IRAK4-IN-15 shows good human PK predictions with low intrinsic clearance. IRAK4-IN-15 shows great synergistic in vitro activity against MyD88/CD79 double mutant ABC-DLBCL in combination with Acalabrutinib. .

HY-155416

M56-S2 iodide	SARS-CoV	Infection
M56-S2 iodide is a SARS-CoV-2 M ^pro inhibitor (IC₅₀=4.0 μM). M56-S2 iodide showed good oral bioavailability and low toxicity in ADMET prediction. M56-S2 iodide has good drug potential and can be used in antiviral (such as SARS-CoV-2) research .

HY-175245

hCA-IN-1	Carbonic Anhydrase	Cancer
hCA-IN-1 (Compound 5u) is an hCA inhibitor with K_i values of 159.2, 4.8, 15.5, and 2 nM against hCA I, hCA II, hCA IX, and hCA XII, respectively. hCA-IN-1 exhibits broad-spectrum anticancer activity against melanoma, breast, and colon cancer cells. ADME predictions indicate that hCA-IN-1 has good solubility and oral bioavailability. hCA-IN-1 can be used in tumor research .

HY-124987

MRS4458	Endogenous Metabolite	Inflammation/Immunology
MRS4458 is a P2Y14 receptor antagonist with anti-inflammatory activity. MRS4458 mediates inflammatory activity by activating the motility of neutrophils. The design of MRS4458 is based on the interaction with the P2Y14 receptor and optimized by molecular dynamic simulation. MRS4458 performs well in terms of shape and complementarity with the receptor. The prediction that the 5-phenyl group of MRS4458 is substituted with thiophene is generally consistent with empirical results. The biological activity of MRS4458 was verified by fluorescence assay, showing its potent antagonistic effect .

HY-162373

α-Amylase/α-Glucosidase-IN-10	Amylases Glycosidase P-glycoprotein	Metabolic Disease
α-Amylase/α-Glucosidase-IN-10 (compound 5d) is an α-amylase and α-glucosidase inhibitor (IC₅₀: 30.39 μM and 65.1 μM) with potential diabetes inhibitory effects. α-Amylase/α-Glucosidase-IN-10 exhibits high gastrointestinal (GI) absorption in ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) prediction. While α-Amylase/α-Glucosidase-IN-10 acts as a substrate for P-gp and does not cross the blood-brain barrier (BBB), there may be a risk of central nervous system side effects .

HY-163879

hMAO-B-IN-9	Monoamine Oxidase Reactive Oxygen Species (ROS) Ferroptosis	Neurological Disease
hMAO-B-IN-9 (Compound 25c) is a non-competitive inhibitor for monoamine oxidase B (MAO-B) with an IC₅₀ of 1.58 µM (hMAO-B). hMAO-B-IN-9 forms complex with iron ions as a chelator, and inhibits Erastin (HY-15763)-induced ferroptosis. hMAO-B-IN-9 exhibits antioxidant activity by downregulating the level of reactive oxygen species (ROS). hMAO-B-IN-9 improves cognitive function in mice, without significant toxicity (30 mg/kg). hMAO-B-IN-9 is blood-brain barrier permeable, according to the in silico prediction .

HY-Y1013R

5-Bromonicotinic acid (Standard)	Reference Standards Drug Intermediate	Others
5-Bromonicotinic acid (Standard) is the analytical standard of 5-Bromonicotinic acid. This product is intended for research and analytical applications. 5-Bromonicotinic acid can be used as a pharmaceutical intermediate to synthesize 5-aryloyl nicotinic acid compounds. 5-Bromonicotinic acid has the characteristics of good drug similarity, high oral bioavailability, and low toxicity through molecular docking prediction. 5-Bromonicotinic acid has good binding ability with hepatitis virus proteins (binding energy: -4.7 to -5.3 kcal/mol) .

HY-148584

BTK-IN-21	Btk	Inflammation/Immunology Cancer
BTK-IN-21 (Compound 12) is a BTK inhibitor with an IC₅₀ of 33 nM. BTK-IN-21 can be used for research in cancer and autoimmunity therapies .

HY-179620

AChE-IN-99	Cholinesterase (ChE)	Neurological Disease
AChE-IN-99 (Compound 5a) is an AChE inhibitor. AChE-IN-99 can be used for the research of Alzheimer's disease .

HY-182763

EGFR/BRAFV600E-IN-7	EGFR Raf Caspase Apoptosis Bcl-2 Family	Cancer
EGFR/BRAFV600E-IN-7 is a dual EGFR and BRAF ^V600E kinase inhibitor with human IC₅₀ values of 0.12 μM, 0.80 μM, 1.20 μM for EGFR and 0.05 μM, 0.22 μM, 0.78 μM for BRAF ^V600E.EGFR/BRAFV600E-IN-7 interacts with key ATP-binding site residues of EGFR and BRAF ^V600E, including hydrogen bonding with EGFR Met769 and BRAF ^V600E Cys532.EGFR/BRAFV600E-IN-7 induces apoptosis via caspase-3/8/9 activation, modulates Bax and Bcl-2 expression, scavenges free radicals, and exhibits antiproliferative activity against human cancer cell lines.EGFR/BRAFV600E-IN-7 displays drug-likeness with no PAINS/Brenk structural alerts per in silico predictions.EGFR/BRAFV600E-IN-7 can be used for the research of colon cancer, pancreatic cancer, lung cancer, breast cancer .

Cat. No.	Product Name

HY-L922

Good ADMET Diversity Library	25000 compounds
A diverse compound library with favorable ADMET properties (Absorption, Distribution, Metabolism, Excretion, and Toxicity) is crucial in drug discovery. Early evaluation of ADMET properties allows for the exclusion of molecules with unfavorable profiles at the initial stages, thereby reducing the risk of late-stage development failures, lowering R&D costs, and accelerating optimization of lead compounds. Based on predictions from ADMET-related AI algorithms, the compounds in this library are predicted to exhibit favorable oral bioavailability (F > 30%), reasonable plasma protein binding (PPB < 98%), minimized CYP3A4 inhibition potential (inhibition probability < 50%, CYP3A4 is the most critical drug-metabolizing enzyme in the cytochrome P450 family) , low toxicity profiles, with 140 potentially toxic substructures pre-identified and excluded via substructure searching to eliminate compounds containing hazardous fragments. The diversity library enables broad applicability in high-throughput screening (HTS) and high-content screening (HCS).

Good ADMET Diversity Library

25000 compounds

A diverse compound library with favorable ADMET properties (Absorption, Distribution, Metabolism, Excretion, and Toxicity) is crucial in drug discovery. Early evaluation of ADMET properties allows for the exclusion of molecules with unfavorable profiles at the initial stages, thereby reducing the risk of late-stage development failures, lowering R&D costs, and accelerating optimization of lead compounds. Based on predictions from ADMET-related AI algorithms, the compounds in this library are predicted to exhibit favorable oral bioavailability (F > 30%), reasonable plasma protein binding (PPB < 98%), minimized CYP3A4 inhibition potential (inhibition probability < 50%, CYP3A4 is the most critical drug-metabolizing enzyme in the cytochrome P450 family) , low toxicity profiles, with 140 potentially toxic substructures pre-identified and excluded via substructure searching to eliminate compounds containing hazardous fragments. The diversity library enables broad applicability in high-throughput screening (HTS) and high-content screening (HCS).

HY-L923

Ion Channel Lead-like Compound Library	9000 compounds
Ion channels are key proteins on the cell membrane that regulate the flow of ions across membranes. They participate in nearly all physiological processes, including nerve conduction, muscle contraction, heart rhythm, and pain perception. Abnormalities in their function can lead to various serious diseases such as arrhythmia, epilepsy, hypertension, neuropathic pain, and cancer. Therefore, ion channels are highly valuable drug targets—over 15% of approved drugs target ion channels currently, demonstrating their irreplaceable therapeutic value in cardiovascular, neurological, and analgesic fields. MCE has collected a library of over 5,000 reported ion channel-related bioactive compounds targeting major sites such as Na+ channels, K+ channels, Ca2+ channels, GABA receptors, iGluRs, and others. Using AI models, these compounds are characterized through both 2D representations (molecular fingerprints, pharmacophores) and 3D representations (3D conformation) to screen for a collection of lead-like compounds highly similar to known active molecules. Additionally, an hERG channel prediction algorithm integrating XGB and ISE mapping strategy is employed to assess and exclude potential cardiotoxicity in the library.. This step significantly reduces safety risks in subsequent screenings, particularly for ion channel drug development related to cardiovascular systems (e.g., Nav1.5, Cav1.2), effectively minimizing failures due to hERG inhibition and serving as a valuable tool for ion channel drug screening.

Ion Channel Lead-like Compound Library

9000 compounds

Ion channels are key proteins on the cell membrane that regulate the flow of ions across membranes. They participate in nearly all physiological processes, including nerve conduction, muscle contraction, heart rhythm, and pain perception. Abnormalities in their function can lead to various serious diseases such as arrhythmia, epilepsy, hypertension, neuropathic pain, and cancer. Therefore, ion channels are highly valuable drug targets—over 15% of approved drugs target ion channels currently, demonstrating their irreplaceable therapeutic value in cardiovascular, neurological, and analgesic fields.

MCE has collected a library of over 5,000 reported ion channel-related bioactive compounds targeting major sites such as Na+ channels, K+ channels, Ca2+ channels, GABA receptors, iGluRs, and others. Using AI models, these compounds are characterized through both 2D representations (molecular fingerprints, pharmacophores) and 3D representations (3D conformation) to screen for a collection of lead-like compounds highly similar to known active molecules. Additionally, an hERG channel prediction algorithm integrating XGB and ISE mapping strategy is employed to assess and exclude potential cardiotoxicity in the library.. This step significantly reduces safety risks in subsequent screenings, particularly for ion channel drug development related to cardiovascular systems (e.g., Nav1.5, Cav1.2), effectively minimizing failures due to hERG inhibition and serving as a valuable tool for ion channel drug screening.

HY-L076

Drug-Induced Liver Injury (DILI) Compound Library	641 compounds
Drug-induced liver injury (DILI; also known as drug-induced hepatotoxicity) is caused by medications (prescription or OTC), herbal and dietary supplements (HDS), or other xenobiotics that result in abnormalities in liver tests or in hepatic dysfunction that cannot be explained by other causes. Drugs are an important cause of liver injury. Drug-induced hepatic injury is the most common reason cited for withdrawal of an approved drug. DILI is thought to occur via several different mechanisms. Among these are direct impairment of the structural (e.g., mitochondrial dysfunction) and functional integrity of the liver; production of a metabolite that alters hepatocellular structure and function; production of a reactive drug metabolite that binds to hepatic proteins to produce new antigenic drug-protein adducts, which are targeted by hosts’ defenses (the hapten hypothesis); and initiation of a systemic hypersensitivity response (i.e., drug allergy) that damages the liver. MCE Drug-induced Liver Injury (DILI) Compound Library contains a unique collection of 641 hepatotoxicity causing compounds and is a powerful tool to research DILI and other drug toxicities. This library can be used to understand the mechanisms of DILI, identify biomarkers for early DILI prediction, and allow timely recognition during drug development, thus finally achieving successful DILI prevention and assessment in the pre-marketing phase.

Drug-Induced Liver Injury (DILI) Compound Library

641 compounds

Drug-induced liver injury (DILI; also known as drug-induced hepatotoxicity) is caused by medications (prescription or OTC), herbal and dietary supplements (HDS), or other xenobiotics that result in abnormalities in liver tests or in hepatic dysfunction that cannot be explained by other causes. Drugs are an important cause of liver injury. Drug-induced hepatic injury is the most common reason cited for withdrawal of an approved drug.

DILI is thought to occur via several different mechanisms. Among these are direct impairment of the structural (e.g., mitochondrial dysfunction) and functional integrity of the liver; production of a metabolite that alters hepatocellular structure and function; production of a reactive drug metabolite that binds to hepatic proteins to produce new antigenic drug-protein adducts, which are targeted by hosts’ defenses (the hapten hypothesis); and initiation of a systemic hypersensitivity response (i.e., drug allergy) that damages the liver.

MCE Drug-induced Liver Injury (DILI) Compound Library contains a unique collection of 641 hepatotoxicity causing compounds and is a powerful tool to research DILI and other drug toxicities. This library can be used to understand the mechanisms of DILI, identify biomarkers for early DILI prediction, and allow timely recognition during drug development, thus finally achieving successful DILI prevention and assessment in the pre-marketing phase.

HY-L917

RNA Binding Library	5,619 compounds
RNA is crucial for the regulation of numerous cellular processes and functions. With the in-depth study of disease mechanisms, processes such as RNA expression, splicing, translation, and stability regulation have become new targets for disease intervention. RNA has provided new therapeutic modalities for metabolic diseases, genetic disorders, and cancer patients, resulting in several innovative drugs. MCE R&D team collected small molecules targeting RNA from the PDB, R-BIND, ROBIN, and internal database as the positive dataset, and non-targeting RNA small molecules from ROBIN as the negative dataset. Based on the GeminiMol pre-trained model, we encoded the molecules and calculated over 1700 molecular descriptors using Mordred as inputs for the model. Subsequently, we employed 13 deep learning models to learn from the data. All of which yielded good training results, with AUROCs greater than 0.75. Ultimately, we selected the Finetune model to screen HY-L901P, which exhibited the best classification performance, achieving an AUROC of 0.82 and a prediction accuracy of 0.76. We then applied filtering based on StaR rules (with at least two of the following properties: cLogP ≥ 1.5, Molar Refractivity ≥ 4, Relative Polar Surface Area ≤ 0.3) to obtain a library containing approximately 5,000 small molecule compounds targeting RNA. This library serves as a valuable tool for screening small molecules that interact with RNA.

RNA Binding Library

5,619 compounds

RNA is crucial for the regulation of numerous cellular processes and functions. With the in-depth study of disease mechanisms, processes such as RNA expression, splicing, translation, and stability regulation have become new targets for disease intervention. RNA has provided new therapeutic modalities for metabolic diseases, genetic disorders, and cancer patients, resulting in several innovative drugs.

MCE R&D team collected small molecules targeting RNA from the PDB, R-BIND, ROBIN, and internal database as the positive dataset, and non-targeting RNA small molecules from ROBIN as the negative dataset. Based on the GeminiMol pre-trained model, we encoded the molecules and calculated over 1700 molecular descriptors using Mordred as inputs for the model. Subsequently, we employed 13 deep learning models to learn from the data. All of which yielded good training results, with AUROCs greater than 0.75. Ultimately, we selected the Finetune model to screen HY-L901P, which exhibited the best classification performance, achieving an AUROC of 0.82 and a prediction accuracy of 0.76. We then applied filtering based on StaR rules (with at least two of the following properties: cLogP ≥ 1.5, Molar Refractivity ≥ 4, Relative Polar Surface Area ≤ 0.3) to obtain a library containing approximately 5,000 small molecule compounds targeting RNA. This library serves as a valuable tool for screening small molecules that interact with RNA.

Cat. No.	Product Name	Type

HY-Y1013

5-Bromonicotinic acid	Biochemical Assay Reagents
5-Bromonicotinic acid can be used as a pharmaceutical intermediate to synthesize 5-aryloyl nicotinic acid compounds. 5-Bromonicotinic acid has the characteristics of good drug similarity, high oral bioavailability, and low toxicity through molecular docking prediction. 5-Bromonicotinic acid has good binding ability with hepatitis virus proteins (binding energy: -4.7 to -5.3 kcal/mol) .

HY-Y1013R

5-Bromonicotinic acid (Standard)	Biochemical Assay Reagents
5-Bromonicotinic acid (Standard) is the analytical standard of 5-Bromonicotinic acid. This product is intended for research and analytical applications. 5-Bromonicotinic acid can be used as a pharmaceutical intermediate to synthesize 5-aryloyl nicotinic acid compounds. 5-Bromonicotinic acid has the characteristics of good drug similarity, high oral bioavailability, and low toxicity through molecular docking prediction. 5-Bromonicotinic acid has good binding ability with hepatitis virus proteins (binding energy: -4.7 to -5.3 kcal/mol) .

5-Bromonicotinic acid (Standard)

Biochemical Assay Reagents

5-Bromonicotinic acid (Standard) is the analytical standard of 5-Bromonicotinic acid. This product is intended for research and analytical applications. 5-Bromonicotinic acid can be used as a pharmaceutical intermediate to synthesize 5-aryloyl nicotinic acid compounds. 5-Bromonicotinic acid has the characteristics of good drug similarity, high oral bioavailability, and low toxicity through molecular docking prediction. 5-Bromonicotinic acid has good binding ability with hepatitis virus proteins (binding energy: -4.7 to -5.3 kcal/mol) .

Estrone 3-glucuronide	Structural Classification Classification of Application Fields Other Diseases Endogenous metabolite Disease Research Fields Steroids Source Classification	Drug Metabolite Endogenous Metabolite
Estrone 3-glucuronide is a dominant urinary metabolite of Estradiol (HY-B0141) and urinary marker for female fertile window prediction. Estrone 3-glucuronide can be used in combination with luteinizing hormone in ovulation prediction kits ^[2].

Aristolone	Structural Classification other families Classification of Application Fields Terpenoids Sesquiterpenes Plants Disease Research Fields Source Classification Cancer	Complement System Apoptosis
Aristolone is a sesquiterpene that can be isolated from Aristolochia debilis, Rosmarinus officinalis and Ficus Auriculata. Aristolone in Ara Fruit can be used as a prediction of apoptosis in HeLa cells. Aristolone inhibits the C1 complement component. Aristolone produces cytotoxicity effects on cells. Aristolone has anticancer properties and can be studied in research for cervical cancer .

(±)-Hexanoylcarnitine chloride DL-Hexanoylcarnitine chloride	Classification of Application Fields Ketones, Aldehydes, Acids Metabolic Disease Endogenous metabolite Disease Research Fields Source Classification	Endogenous Metabolite
(±)-Hexanoylcarnitine chloride is a fatty acid metabolite that breaks down fatty acids into energy that can be used by the body. (±)-Hexanoylcarnitine chloride also serves as a specific and easily detectable biomarker for rat skeletal muscle toxicity. Cerivastatin (HY-129458) and TMPD (HY-W012145) induce an increase in Hexanoylcarnitine in rats in a metabolomic analysis of the rectus femoris muscle. In type 2 diabetes, Hexanoylcarnitine is also significantly associated with and improves prediction of all-cause mortality. Hexanoylcarnitine is a biomarker for the identification of novel pathogenic pathways .

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