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By Targets:	Amyloid-β (1) Bacterial (1) Biochemical Assay Reagents (1) Calcium Channel (1) Cannabinoid Receptor (1) CDK (1) E1/E2/E3 Enzyme (1) Endogenous Metabolite (3) Enterovirus (1) Estrogen Receptor/ERR (1) FATP (1) Ferroptosis (1) Fungal (2) IFNAR (1) iGluR (1) Interleukin Related (1) Isotope-Labeled Compounds (1) LPL Receptor (2) Microtubule/Tubulin (1) Nucleoside Antimetabolite/Analog (1) Phosphodiesterase (PDE) (1) RIP kinase (1) STAT (1)
By Research Areas:	Cancer (4) Infection (3) Inflammation/Immunology (7) Metabolic Disease (2) Neurological Disease (6)

By Targets:

Amyloid-β (1)

Bacterial (1)

Biochemical Assay Reagents (1)

Calcium Channel (1)

Cannabinoid Receptor (1)

CDK (1)

E1/E2/E3 Enzyme (1)

Endogenous Metabolite (3)

Enterovirus (1)

Estrogen Receptor/ERR (1)

FATP (1)

Ferroptosis (1)

Fungal (2)

IFNAR (1)

iGluR (1)

Interleukin Related (1)

Isotope-Labeled Compounds (1)

LPL Receptor (2)

Microtubule/Tubulin (1)

Nucleoside Antimetabolite/Analog (1)

Phosphodiesterase (PDE) (1)

RIP kinase (1)

STAT (1)

By Research Areas:

Cancer (4)

Infection (3)

Inflammation/Immunology (7)

Metabolic Disease (2)

Neurological Disease (6)

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Cat. No.	Product Name	Target	Research Area	Chemical Structure

HY-111021A

ASP-4058 hydrochloride 1 篇文献验证	LPL Receptor	Inflammation/Immunology
ASP-4058 hydrochloride 是一个选择性的、口服活性的鞘氨醇磷酸受体 1 和 5 (S1P₁ and S1P₅) 的二代激动剂，能改善小鼠实验性自身免疫性脑脊髓炎，具有良好的安全性。

HY-111021

ASP-4058 1 篇文献验证	LPL Receptor	Inflammation/Immunology
ASP-4058 是一个选择性的、口服活性的鞘氨醇磷酸受体 1 和 5 (S1P₁ and S1P₅) 的二代激动剂，能改善小鼠实验性自身免疫性脑脊髓炎，具有良好的安全性。

HY-B1349

Mepiroxol	Biochemical Assay Reagents	Others
Mepiroxol 能够与特定蛋白质的关键残基形成多种相互作用，能够通过与 Arg-153 和 Arg-74 形成盐桥，并通过其末端羟基与 Asp-50 和 Gly-96 形成两个氢键，这些相互作用有助于增强其结合亲和力和较高的对接分数 (Docking Score)。

HY-W439487

7,9-Dimethylguanine	Nucleoside Antimetabolite/Analog	Metabolic Disease
7,9-二甲基鸟嘌呤 7,9-Dimethylguanine 是一种修饰的核苷酸碱基，是 RNA 降解的产物。7,9-Dimethylguanine 在尿液和血清中含量，可作为酒精性肝病（ALD）严重程度的评分指标。

HY-P2283

β-Amyloid (1-37) (human)	Amyloid-β	Neurological Disease
β-Amyloid (1-37) (human) 与阿尔茨海默病的精神状态检查 (MMSE)得分相关性较高。β-Amyloid (1-37) (human) 具有更高的诊断价值。

HY-162164

Neuroprotective agent 3	Others	Neurological Disease
Neuroprotective agent 3 (Compound 21a) 是一种抗氧化剂，具有神经保护作用。Neuroprotective agent 3 显著增加神经元活力，并在体内短暂性脑缺血模型中诱导神经保护和改善神经缺损评分。

HY-168355

Δ8-THC methyl ether	Cannabinoid Receptor	Neurological Disease
Δ8-THC methyl ether (compound 3) 对 CB2 受体 (CB2 receptor) 显示出良好的对接评分 (-10.167 kcal/mol)。Δ8-THC methyl ether对小鼠具有抗伤害活性。

HY-114766

Pumafentrine	Phosphodiesterase (PDE)	Inflammation/Immunology
Pumafentrine 是一种具有口服活性的，有效的双重 PDE3/PDE4 抑制剂。Pumafentrine 剂量依赖性地改善了 DSS (HY-116282C) 诱发小鼠结肠炎的临床评分和结肠 TNFα 生成。

HY-B1844

Flucythrinate	Endogenous Metabolite	Cancer
氟氰戊菊酯 Flucythrinate是一种合成的拟除虫菊酯，具有抑制内分泌活性的特性。Flucythrinate与维生素D核受体（VDR）显示出良好的结合亲和力，得分为-11.0 kcal/mol。Flucythrinate被提议为多靶点配体，可能与几种与乳腺癌相关的蛋白质相互作用。Flucythrinate的筛选方法在结合位点预测和亲和力估计方面表现出良好的准确性。

HY-118756

Anirolac RS37326	Endogenous Metabolite	Inflammation/Immunology
Anirolac (RS37326)是一种非甾体抗炎剂，具有镇痛活性。Anirolac在抑制中度或重度产后子宫疼痛方面表现出与纳普罗辛相当的镇痛效果。Anirolac在6小时内诱导的镇痛评分显著高于安慰剂，尤其是100 mg剂量时的效果最佳。Anirolac能有效缓解疼痛，并在每次评估中都显示出比安慰剂更强的镇痛作用。

HY-129245

Razobazam Hoe 175	Endogenous Metabolite	Neurological Disease
Razobazam (Hoe 175)是一种苯二氮卓衍生物，具有改善认知功能的活性。Razobazam在社会剥夺的大鼠中显示出提高学习表现的作用。Razobazam在经训练后增加了18%的回避得分。Razobazam导致大鼠大脑某些区域的光密度发生显著变化，包括在外侧缰核减少22%和腹侧被盖区增加25%。Razobazam对大鼠的前额皮层光密度也有13%的增加。

HY-N0401A

(Z)-Ligustilide 4 篇文献验证	Bacterial Estrogen Receptor/ERR FATP	Infection Metabolic Disease
藁本内酯 (Z)-Ligustilide 是从 Ligusticum chuanxiong Hort 中提取的，具有抗菌和抗真菌活性，抗真菌评分为 5.6。 (Z)-Ligustilide 具有口服活性，可抑制 FATP5 和 DGAT 的表达和抑制小鼠脂肪酸的摄取和酯化，具有研究非酒精性脂肪性肝病 (NAFLD) 的潜力。(Z)-Ligustilide 还能够重新激活 ERα，具有表观遗传调节作用，可用于 Tamoxifen 耐药型乳腺癌的研究。

HY-169115A

(Rac)-PD0299685	Calcium Channel	Inflammation/Immunology
(Rac)-PD0299685 是一种 Ca(2+) 通道 α2δ 配体，在一项随机、双盲、安慰剂对照的 IIa 期研究中，该配体被研究用于缓解间质性膀胱炎疼痛。与安慰剂相比，60 毫克剂量的 (Rac)-PD0299685 显示出每日最严重疼痛严重程度评分在临床上显著降低。(Rac)-PD0299685 也是一种有效的电压依赖性钙通道抑制剂，可用于研究视网膜相关疾病。

HY-135844

LS-102	E1/E2/E3 Enzyme	Inflammation/Immunology
LS 102 是一种选择性的 E3 连接酶 synoviolin (Syvn1) 抑制剂。LS-102 抑制 Syvn1 自泛素化，IC₅₀ 约为 35 μM，有研究类风湿关节炎的潜力。

HY-N7364

(E)-β-Farnesene trans-β-Farnesene	Fungal CDK	Infection Cancer
(E)-β-法呢烯 (E)-β-Farnesene (trans-β-Farnesene) 是一种蚜虫报警信息素，发现于 Phlomis aurea Decne 精油中。(E)-β-Farnesene 与 CDK2 receptor 的结合评分为 -30.64 kcal/mol。(E)-β-Farnesene 对气味结合蛋白 3 (OBP3) 也表现出良好的亲和力。(E)-β-Farnesene 可用作沙蝇 Lutzomyia longipalpis 的摄食促进剂。

HY-175165

Jun6504	Enterovirus	Infection
Jun6504 是一种肠道病毒 (enterovirus) 2C 蛋白抑制剂。Jun6504 对 EV-D68 (EC₅₀ = 250 nM)、EV-A71 (EC₅₀ = 502.4 nM) 和 CVB3 (EC₅₀ = 1049 nM) 的多种毒株均表现出强效广谱抗病毒活性。Jun6504 在 EV-D68 感染的新生小鼠模型中可改善瘫痪评分并促进体重增长。Jun6504 能降低脊髓和感染股四头肌中的病毒滴度。Jun6504 可用于 EV-D68 抗病毒研究。

HY-175027

RIPK1-IN-33	RIP kinase Ferroptosis	Neurological Disease
RIPK1-IN-33 是一种具有良好血脑屏障通透性并且具有口服活性的 RIPK1 抑制剂，IC₅₀ 为 0.115 μM。RIPK1-IN-33 展现出显著的抗铁死亡 (ferroptosis) 活性、自由基清除能力 (IC₅₀ = 123.3 μM) 以及抗脂质过氧化作用 (IC₅₀ = 9.72 μM)。RIPK1-IN-33 在短暂性大脑中动脉闭塞 (tMCAO) 模型中显著减少脑梗死体积并改善神经功能评分。RIPK1-IN-33 可用于缺血性卒中的研究。

HY-N7364S

(E)-β-Farnesene-d6 trans-β-Farnesene-d₆	Fungal Isotope-Labeled Compounds	Cancer
(E)-β-法呢烯-d₆ (E)-β-Farnesene-d₆ 是氘代标记的 (E)-β-Farnesene (HY-N7364)。(E)-β-Farnesene (trans-β-Farnesene) 是一种蚜虫报警信息素，发现于 Phlomis aurea Decne 精油中。(E)-β-Farnesene 与 CDK2 receptor 的结合评分为 -30.64 kcal/mol。(E)-β-Farnesene 对气味结合蛋白 3 (OBP3) 也表现出良好的亲和力。(E)-β-Farnesene 可用作沙蝇 Lutzomyia longipalpis 的摄食促进剂。

HY-157936

GluN2B-NMDAR antagonist-2	iGluR	Neurological Disease
GluN2B-NMDAR antagonist-2 (compound S-58) 是一种有效的、选择性的、可穿过血脑屏障的 NMDAR-GluN2B 拮抗剂，IC₅₀ 值为74.01 nM。GluN2B-NMDAR antagonist-2 显示出轻微的细胞毒性。GluN2B-NMDAR antagonist-2 降低脑梗死率和神经功能缺损评分。GluN2B-NMDAR antagonist-2 具有研究中风的潜力。

HY-161997

hTopo-II/tubulin-IN-1	Microtubule/Tubulin	Cancer
hTopo-II/tubulin-IN-1 (compound 5L) 是 hTopo-II/tubulin 抑制剂。hTopo-II/tubulin-IN-1 抑制细胞迁移，可用于抗癌研究。

HY-156466

QL-1200186	STAT Interleukin Related IFNAR	Inflammation/Immunology
QL-1200186 是一种选择性、口服有效、靶向酪氨酸激酶 TYK2 假激酶结构域 JH2 的别构抑制剂 (IC₅₀=0.06 nM，TYK2 JH2)，对 TYK1 JH2 的选择性达 164 倍 (IC₅₀=9.85 nM，TYK1 JH2)。QL-1200186 先稳定 TYK2 JH2 构象，抑制 JH1 催化结构域活性，阻断 IFNα、IL-12/IL-23 介导的 JAK-STAT 信号通路。QL-1200186 可抑制 Th1/Th17 细胞相关细胞因子 (如 IFNγ、IL-23) 的产生，减少免疫细胞活化，对 JAK1/2/3 激酶活性无显著影响。QL-1200186 可显著改善 Imiquimod (HY-B0180) 诱导的银屑病小鼠模型的皮肤炎症，降低银屑病面积和严重程度指数 (PASI) 评分。QL-1200186 可用于银屑病、系统性红斑狼疮 (SLE) 等自身免疫性疾病的研究。

Cat. No.	Product Name

HY-L905

类天然产物库	5,000 compounds
历史上，天然产物在药物发现中起着关键的作用，特别是在癌症和传染病的治疗领域，其他的治疗领域也包括心血管疾病（如他汀类药物），多发性硬化症（如腺苷酯）等。过去的几十年里，FDA 批准的药物中大约有 40% 是天然产物，其衍生物或与天然产物相关的类似物。 MCE 5K Natural Product-like Compound Library 由 5,000 个类天然产物化合物组成，库中每个分子含有天然产物关键骨架（42个）或者和天然产物的谷本相似系数 >0.6，且 Natural-likeness scoring >-2。该化合物库同时具备类药性和新颖性，库中化合物可重复供应，是新药研发的有力工具，可以广泛地应用于高通量筛选（HTS）和高内涵筛选（HCS）。

类天然产物库

5,000 compounds

历史上，天然产物在药物发现中起着关键的作用，特别是在癌症和传染病的治疗领域，其他的治疗领域也包括心血管疾病（如他汀类药物），多发性硬化症（如腺苷酯）等。过去的几十年里，FDA 批准的药物中大约有 40% 是天然产物，其衍生物或与天然产物相关的类似物。

MCE 5K Natural Product-like Compound Library 由 5,000 个类天然产物化合物组成，库中每个分子含有天然产物关键骨架（42个）或者和天然产物的谷本相似系数 >0.6，且 Natural-likeness scoring >-2。该化合物库同时具备类药性和新颖性，库中化合物可重复供应，是新药研发的有力工具，可以广泛地应用于高通量筛选（HTS）和高内涵筛选（HCS）。

HY-L920

CNS MPO类药化合物库	25000 compounds
随着人口老龄化和竞争压力的增加，中枢神经系统退行性疾病已变成现代社会严重的医学问题，例如帕金森病、阿尔兹海默症、脑肿瘤和多发性硬化。 CNS MPO 评分是药物化学界比较公认的算法，该方法是Pfizer基于上市的CNS药物和其开发过的CNS药物总结出的CNS MPO规则，涉及六种基本理化性质（ClogP、ClogD、MW、TPSA、HBD和pKa），以概率的方式前瞻性地调整CNS的药物属性，包括高渗透性、低P-gp外排倾向、低代谢清除率和高安全性，提高了CNS药物进入临床的成功率。 CNS MPO化合物库是基于CNS MPO算法计算，筛选CNS MPO打分大于5的化合物集合，专门针对中枢神经系统（CNS）药物发现而设计。

CNS MPO类药化合物库

25000 compounds

随着人口老龄化和竞争压力的增加，中枢神经系统退行性疾病已变成现代社会严重的医学问题，例如帕金森病、阿尔兹海默症、脑肿瘤和多发性硬化。 CNS MPO 评分是药物化学界比较公认的算法，该方法是Pfizer基于上市的CNS药物和其开发过的CNS药物总结出的CNS MPO规则，涉及六种基本理化性质（ClogP、ClogD、MW、TPSA、HBD和pKa），以概率的方式前瞻性地调整CNS的药物属性，包括高渗透性、低P-gp外排倾向、低代谢清除率和高安全性，提高了CNS药物进入临床的成功率。 CNS MPO化合物库是基于CNS MPO算法计算，筛选CNS MPO打分大于5的化合物集合，专门针对中枢神经系统（CNS）药物发现而设计。

HY-L0107V

Life Chemicals 天然产物类似物库	13,236 compounds
Natural products are small molecules produced naturally by any organism including primary and secondary metabolites. Nowadays, new drugs based on Natural products are successfully applied to treat tumors, viral and bacterial diseases, and nervous disorders. In response to the current drug discovery demand, we created this natural product-like compound library with 13,236 in-stock synthetic compounds similar to natural ones. The library was designed by 2D fingerprint similarity filtering, chemical descriptor-based and natural-likeness scoring selection. These compounds are useful tools for high throughput screening (HTS) and high content screening (HCS) programs.

Life Chemicals 天然产物类似物库

13,236 compounds

Natural products are small molecules produced naturally by any organism including primary and secondary metabolites. Nowadays, new drugs based on Natural products are successfully applied to treat tumors, viral and bacterial diseases, and nervous disorders. In response to the current drug discovery demand, we created this natural product-like compound library with 13,236 in-stock synthetic compounds similar to natural ones. The library was designed by 2D fingerprint similarity filtering, chemical descriptor-based and natural-likeness scoring selection. These compounds are useful tools for high throughput screening (HTS) and high content screening (HCS) programs.

HY-L0122V

Asinex CNS Macrocycles Library	1,122 compounds
Several CNS multi-parameter scoring approaches have been reported: CNS-MPO, CNS-MPO V.2, CNS-TEMPO, which suggesting an algorithm to predict CNS-ike properties of new chemical entities. We have applied these scoring algorithms to select macrocycles satisfying multiple cut-offs and structural desirability criteria. The resulting set consists of 1,122 macrocyclic compounds with CNS-MPO > 4, CNS-MPO.v2 > 4, and CNS-TEMPO < 4 for CNS-related drug discovery and research.

Asinex CNS Macrocycles Library

1,122 compounds

Several CNS multi-parameter scoring approaches have been reported: CNS-MPO, CNS-MPO V.2, CNS-TEMPO, which suggesting an algorithm to predict CNS-ike properties of new chemical entities. We have applied these scoring algorithms to select macrocycles satisfying multiple cut-offs and structural desirability criteria. The resulting set consists of 1,122 macrocyclic compounds with CNS-MPO > 4, CNS-MPO.v2 > 4, and CNS-TEMPO < 4 for CNS-related drug discovery and research.

HY-L0065V

CNS Library	47,360 compounds
A unique collection of 47,360 novel small molecules with high CNS MPO (Central Nervous System Multiparameter Optimization) scores. The CNS-active molecules which are able to penetrate blood-brain barrier (BBB) were low polar surface area, low degree of possible hydrogen bond formation and low ClogP values.

HY-L0121V

MCE 10K Natural Product-like Compound Library	10,000 compounds
Natural products are an attractive source with varied structures that exhibit potent biological activities, and desirable pharmacological profiles. The core scaffold of a natural product can also provide a biologically validated framework upon which to display diverse functional groups. Inspired by bioactive natural products, natural product-like compounds, occupying the same chemical space, are ideally suited to explore and to facilitate understanding of biological pathways. MCE 10K Natural Product-like Compound Library consists of 10,000 natural product-like compounds. Each compound has scaffold of natural products or Tanimoto coefficient >0.6 with natural products. The natural-likeness scoring of these compounds is >-2. What’s more, compounds in the library are drug-like and readily available for re-supply, making it a powerful tool for new drug research and development. It can be widely applied in high-throughput screening (HTS) and high-content screening (HCS).

MCE 10K Natural Product-like Compound Library

10,000 compounds

Natural products are an attractive source with varied structures that exhibit potent biological activities, and desirable pharmacological profiles. The core scaffold of a natural product can also provide a biologically validated framework upon which to display diverse functional groups. Inspired by bioactive natural products, natural product-like compounds, occupying the same chemical space, are ideally suited to explore and to facilitate understanding of biological pathways.

MCE 10K Natural Product-like Compound Library consists of 10,000 natural product-like compounds. Each compound has scaffold of natural products or Tanimoto coefficient >0.6 with natural products. The natural-likeness scoring of these compounds is >-2. What’s more, compounds in the library are drug-like and readily available for re-supply, making it a powerful tool for new drug research and development. It can be widely applied in high-throughput screening (HTS) and high-content screening (HCS).

HY-L0079V

Glycomimetic Library	2,470 compounds
A specially synthesized set of 2 compounds able to mimic glycosides and their interaction with proteins. The main emphasis of library design was made on drug-like compounds enriched with H-bond donors (possess at least two H-bond donors) and bearing nature-like Fsp3–rich scaffolds with diverse spatial orientation of H-bond donors and different 3D-shapes.

Cat. No.	Product Name	Target	Research Area

HY-P2283

β-Amyloid (1-37) (human)	Amyloid-β	Neurological Disease
β-Amyloid (1-37) (human) 与阿尔茨海默病的精神状态检查 (MMSE)得分相关性较高。β-Amyloid (1-37) (human) 具有更高的诊断价值。

Cat. No.	Product Name	Category	Target	Chemical Structure

HY-N0401A

(Z)-Ligustilide 4 篇文献验证	Structural Classification Natural Products Classification of Application Fields Source classification Metabolic Disease Dicerothamnus rhinocerotis Umbelliferae Plants Disease Research Fields	Bacterial Estrogen Receptor/ERR FATP
藁本内酯 (Z)-Ligustilide 是从 Ligusticum chuanxiong Hort 中提取的，具有抗菌和抗真菌活性，抗真菌评分为 5.6。 (Z)-Ligustilide 具有口服活性，可抑制 FATP5 和 DGAT 的表达和抑制小鼠脂肪酸的摄取和酯化，具有研究非酒精性脂肪性肝病 (NAFLD) 的潜力。(Z)-Ligustilide 还能够重新激活 ERα，具有表观遗传调节作用，可用于 Tamoxifen 耐药型乳腺癌的研究。

HY-N7364

(E)-β-Farnesene trans-β-Farnesene	Infection Structural Classification Cannabis sativa L Classification of Application Fields Terpenoids Sesquiterpenes Source classification Plants Moraceae Disease Research Fields	Fungal CDK
(E)-β-法呢烯 (E)-β-Farnesene (trans-β-Farnesene) 是一种蚜虫报警信息素，发现于 Phlomis aurea Decne 精油中。(E)-β-Farnesene 与 CDK2 receptor 的结合评分为 -30.64 kcal/mol。(E)-β-Farnesene 对气味结合蛋白 3 (OBP3) 也表现出良好的亲和力。(E)-β-Farnesene 可用作沙蝇 Lutzomyia longipalpis 的摄食促进剂。

Cat. No.	Product Name	Chemical Structure

HY-N7364S

(E)-β-Farnesene-d6
(E)-β-Farnesene-d₆ 是氘代标记的 (E)-β-Farnesene (HY-N7364)。(E)-β-Farnesene (trans-β-Farnesene) 是一种蚜虫报警信息素，发现于 Phlomis aurea Decne 精油中。(E)-β-Farnesene 与 CDK2 receptor 的结合评分为 -30.64 kcal/mol。(E)-β-Farnesene 对气味结合蛋白 3 (OBP3) 也表现出良好的亲和力。(E)-β-Farnesene 可用作沙蝇 Lutzomyia longipalpis 的摄食促进剂。

(E)-β-Farnesene-d6

(E)-β-Farnesene-d₆ 是氘代标记的 (E)-β-Farnesene (HY-N7364)。(E)-β-Farnesene (trans-β-Farnesene) 是一种蚜虫报警信息素，发现于 Phlomis aurea Decne 精油中。(E)-β-Farnesene 与 CDK2 receptor 的结合评分为 -30.64 kcal/mol。(E)-β-Farnesene 对气味结合蛋白 3 (OBP3) 也表现出良好的亲和力。(E)-β-Farnesene 可用作沙蝇 Lutzomyia longipalpis 的摄食促进剂。

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