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By Targets:	Amyloid-β (1) Bacterial (1) E1/E2/E3 Enzyme (1) Endogenous Metabolite (2) Estrogen Receptor/ERR (1) FATP (1) iGluR (1) LPL Receptor (2) Microtubule/Tubulin (1) Phosphodiesterase (PDE) (1)
By Research Areas:	Cancer (3) Infection (1) Inflammation/Immunology (6) Metabolic Disease (2) Neurological Disease (4)

Inhibitors & Agonists

Screening Libraries

Peptides

Natural
Products

Cat. No.	Product Name	Target	Research Areas	Chemical Structure

HY-111021

ASP-4058 1 Publications Verification	LPL Receptor	Inflammation/Immunology
ASP-4058 is a next-generation, selective and oral bioactive agonist for Sphingosine 1-Phosphate receptors 1 and 5 (S1P₁ and S1P₅), ameliorates rodent experimental autoimmune encephalomyelitis with a favorable safety profile .

HY-111021A

ASP-4058 hydrochloride 1 Publications Verification	LPL Receptor	Inflammation/Immunology
ASP-4058 hydrochloride is a next-generation, selective and orally active agonist for Sphingosine 1-Phosphate receptors 1 and 5 (S1P₁ and S1P₅), ameliorates rodent experimental autoimmune encephalomyelitis with a favorable safety profile .

HY-N0401A

(Z)-Ligustilide 3 Publications Verification	Bacterial Estrogen Receptor/ERR FATP	Infection Metabolic Disease
(Z)-Ligustilide is extracted from Ligusticum chuanxiong Hort, has antimicrobial and antifungal activity, exhibits an average antifungal score of 5.6 . (Z)-Ligustilide is orally active, it inhibits the expression of FATP5 and DGAT, inhibits fatty acid uptake and esterification in mice and has potential as therapeutics for nonalcoholic fatty liver disease (NAFLD) . (Z)-Ligustilide is also able to reactivate ERα, has epigenetic regulation, and is used in the study of tamoxifen-resistant breast cancer .

HY-P2283

β-Amyloid (1-37) (human)	Amyloid-β	Neurological Disease
β-Amyloid (1-37) (human) correlates moderately with Mini-Mental State Examination (MMSE) scores in Alzheimer disease. β-Amyloid (1-37) (human) possesses an added diagnostic value .

HY-162164

Neuroprotective agent 3	Others	Neurological Disease
Neuroprotective agent 3 (Compound 21a) is an antioxidant that exhibits neuroprotective effects. Neuroprotective agent 3 significantly increases neuronal viability and induces neuroprotection, as well as improves neurological deficit scores in an in vivo model of transient cerebral ischemia .

HY-114766

Pumafentrine	Phosphodiesterase (PDE)	Inflammation/Immunology
Pumafentrine is an orally active, potent dual PDE3/PDE4 inhibitor. Pumafentrine dose-dependently ameliorates the clinical score and colonic TNFα production in murine Dextran sulphate sodium (DSS; HY-116282C)-induced colitis in a preventive setting .

HY-B1844

Flucythrinate	Others	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-118756

Anirolac RS37326	Endogenous Metabolite	Inflammation/Immunology
Anirolac (RS37326) is a nonsteroidal anti-inflammatory agent with analgesic activity. Anirolac showed analgesic efficacy comparable to that of naproxen in suppressing moderate or severe postpartum uterine pain. Anirolac induced significantly higher analgesia scores than placebo within 6 hours, especially at the 100 mg dose. Anirolac effectively relieved pain and showed a stronger analgesic effect than placebo in every assessment .

HY-129245

Razobazam Hoe 175	Endogenous Metabolite	Neurological Disease
Razobazam (Hoe 175) is a benzodiazepine derivative with cognitive activity. Razobazam has been shown to improve learning performance in socially deprived rats. Razobazam increased avoidance scores by 18% after training. Razobazam caused significant changes in the optical density of certain areas of the rat brain, including a 22% decrease in the lateral habenula and a 25% increase in the ventral tegmental area. Razobazam also caused a 13% increase in optical density in the prefrontal cortex of rats .

HY-169115A

(Rac)-PD0299685	Others	Inflammation/Immunology
(Rac)-PD0299685 is a Ca(2+) channel α2δ ligand that was investigated for relieving interstitial cystitis pain in a randomized, double-blind, placebo-controlled phase IIa study. (Rac)-PD0299685 demonstrated a clinically significant reduction in daily worst pain severity scores at the 60 mg dose compared to placebo. (Rac)-PD0299685 is also a potent voltage-dependent calcium channel inhibitor for the study of retina-related diseases.

HY-135844

LS-102 2 Publications Verification	E1/E2/E3 Enzyme	Inflammation/Immunology
LS-102 is a selective E3 ubiquitin ligase synoviolin (Syvn1) inhibitor. LS-102 inhibits the autoubiquitination of synoviolin with an IC₅₀ of 35 μM. LS-102 has the potential for rheumatoid arthritis treatment .

HY-124321

Metralindole hydrochloride	Others	Cancer
Metralindole hydrochloride is a significant inhibitor of human cyclin-dependent kinase-2 and Human Protein Kinase CK2 Holoenzyme, exhibiting high binding affinity in the context of lung cancer treatment. Metralindole hydrochloride demonstrates promising docking scores and molecular dynamics stability, indicating its potential efficacy as a therapeutic agent against non-small cell lung cancer. Metralindole hydrochloride further shows excellent pharmacokinetic properties, including outstanding solubility and bioavailability, making it a compelling candidate for future experimental validation in lung cancer therapy.

HY-157936

GluN2B-NMDAR antagonist-2	iGluR	Neurological Disease
GluN2B-NMDAR antagonist-2 (compound S-58) is a potent, selective and cross the blood-brain barrier NMDAR-GluN2B antagonist with an IC₅₀ value of 74.01, nM. GluN2B-NMDAR antagonist-2 shows mild cytotoxicity. GluN2B-NMDAR antagonist-2 decreases the cerebral infarction rates and neurologic deficit scores. GluN2B-NMDAR antagonist-2 has the potential for the research of stroke .

HY-161997

hTopo-II/tubulin-IN-1	Microtubule/Tubulin	Cancer
hTopo-II/tubulin-IN-1 (compound 5L) is a hTopo-II/tubulin inhibitor. hTopo-II/tubulin-IN-1 inhibits cell migration and can be used in anti-cancer research .

HY-W439487

7,9-Dimethylguanine	Others	Metabolic Disease
7,9-Dimethylguanine is a modified nucleotide base whose content in urine and serum of patients with alcoholic liver disease (ALD) is closely related to the severity of ALD. The free nucleotides/bases in urine and serum samples of ALD patients and controls were extracted and quantified by untargeted and nontargeted metabolomics methods, and 39 free nucleotides/bases were found in urine and 40 in serum, of which 12 and 11 modified nucleotide bases were significantly changed in patient samples (q < 0.05 and fold-change > 20%). The content of 7,9-Dimethylguanine in urine and 2-methylthio-N6-serine carbamoyl adenosine (ms2t6A) in serum were strongly associated with the severity of ALD, with Spearman rank correlation coefficients of 0.66 and 0.74 with Model for End-stage Liver Disease (MELD) scores, respectively. Notably, the levels of these two metabolites varied sufficiently to distinguish severe alcoholic hepatitis (AH) from non-severe ALD, and non-severe ALD from healthy controls.

Cat. No.	Product Name

HY-L0107V

Life Chemicals Natural Product-like Compound Library	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 Natural Product-like Compound Library

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-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-L905

Natural Product-like Compound Library	5,000 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 5K Natural Product-like Compound Library consists of 5,000 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).

Natural Product-like Compound Library

5,000 compounds

MCE 5K Natural Product-like Compound Library consists of 5,000 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).

Cat. No.	Product Name	Target	Research Area

HY-P2283

β-Amyloid (1-37) (human)	Amyloid-β	Neurological Disease
β-Amyloid (1-37) (human) correlates moderately with Mini-Mental State Examination (MMSE) scores in Alzheimer disease. β-Amyloid (1-37) (human) possesses an added diagnostic value .

(Z)-Ligustilide 3 Publications Verification	Structural Classification Natural Products Classification of Application Fields Source classification Metabolic Disease Dicerothamnus rhinocerotis Umbelliferae Plants Disease Research Fields	Bacterial Estrogen Receptor/ERR FATP
(Z)-Ligustilide is extracted from Ligusticum chuanxiong Hort, has antimicrobial and antifungal activity, exhibits an average antifungal score of 5.6 . (Z)-Ligustilide is orally active, it inhibits the expression of FATP5 and DGAT, inhibits fatty acid uptake and esterification in mice and has potential as therapeutics for nonalcoholic fatty liver disease (NAFLD) . (Z)-Ligustilide is also able to reactivate ERα, has epigenetic regulation, and is used in the study of tamoxifen-resistant breast cancer .

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