6-(4-aminophenyl)-4,5-dihydro-3(2H)-pyridazinone derivative

Lipids are a diverse and ubiquitous group of compounds which have many key biological functions, such as acting as structural components of cell membranes, serving as energy storage sources and participating in signaling pathways. Several studies suggest that bioactive lipids have effects on the treatment of some mental illnesses and metabolic syndrome. For example, DHA and EPA are important for monoaminergic neurotransmission, brain development and synaptic functioning, and are also correlated with a reduced risk of cancer and cardiovascular disease in clinical and animal studies.

MCE supplies a unique collection of 1,251 lipid and lipid derivative related compounds including triglycerides, phospholipids, sphingolipids, steroids and their structural analogues or derivatives. MCE lipid compound library can be used for research in bioactive lipids, and high throughput screening (HTS) and high content screening (HCS).

Vitamins are a category of trace organic compounds essential for maintaining normal physiological functions in living organisms. They are classified into fat-soluble and water-soluble vitamins. Fat-soluble vitamins play a role in maintaining vision, bone health, reproductive functions, and blood coagulation. Water-soluble vitamins are involved in energy metabolism, nervous system function, and cellular repair processes. Most vitamins cannot be synthesized by the organism and must be obtained through diet. In recent years, vitamins and their derivatives have become increasingly important in the field of drug development due to their extensive physiological activities. Additionally, vitamins and their derivatives can be used to construct research platforms for vitamin metabolism, which helps to delve into the metabolic pathways and dynamic changes of vitamins within the body and aids in identifying new biomarkers for certain diseases.

MCE included 135 vitamins and their derivatives, including Vitamin A, Vitamin B, Vitamin D, etc., which is a good tool for studying vitamin metabolism.

Peptides are a group of biologically active substances that are involved in various cellular functions of organisms. Peptides are often used in functional analysis, vaccine research and especially in the field of drug research and development. At present, more than 80 peptide drugs have reached the market for a wide range of diseases, including diabetes, cancer, osteoporosis, multiple sclerosis, HIV infection and chronic pain.

MedChemExpress (MCE) offers a comprehensive collection of 2,566 peptides, including bioactive peptides, amino acid derivatives, and blocking peptides. MCE Peptide Library can be used for peptide library screening, peptide drug discovery, vaccine development, target verification, structural activity research, etc.

Protein protein interactions (PPI) have pivotal roles in life processes. The studies showed that aberrant PPI are associated with various diseases. However, the design of modulators targeting PPI still faces tremendous challenges, such the difficult PPI interfaces for the drug design, lack of ligands reference, lack of guidance rules for the PPI modulators development and high-resolution PPI proteins structures.

The PPI Library comprises molecules of various sizes, frameworks, and shapes ranging from fragment-like entities to macrocyclic derivatives designed as secondary structure mimetics or as epitope mimetics. The designs cover β-turn / loop mimetics and α-helix mimetics. Since helices present at the interface in 62% of all protein-protein interactions. This library focused on designs including mimics with the substitution geometry of an a-helices, as well as designs that mimic the location of “hot-spot” side chains in helix-mediated PPIs.

Designed to maximize efficiency in hit discovery and optimization, this compound library is built on a foundation of diverse Bemis-Murcko scaffolds, with each scaffold is represented by two specifically derived molecules. This strategy ensures broad chemical space through scaffold diversity while enabling preliminary functional group exploration. This approach provides early structure-activity relationship (SAR) insights for every scaffold, making it a valuable tool for accelerating drug discovery.

For thousands of years, natural products have always been an important source for drug discovery. Fungi, due to their unique and diverse secondary metabolic capabilities, have become a valuable resource for natural active molecules. Since the discovery of penicillin, natural products derived from fungi have demonstrated significant application value in areas such as anti-infection, anti-tumor, immune regulation, and metabolic disease research. A large number of clinical drugs, such as antibiotics, immunosuppressants, and lipid-lowering drugs, are derived from fungal metabolites or their structurally optimized derivatives.

MCE fungal-derived compound library contains 88 structurally diverse and bioactive fungal natural products and their derivatives. It can be widely applied in various research fields such as antibacterial, anti-tumor, anti-inflammatory, immune regulation, epigenetics, and cell signaling pathways, providing high-quality tools for natural product drug development and high-throughput screening.

Antibody-Drug Conjugates (ADCs), a new class of treatment for cancer, are composed with a monoclonal antibody, a linker and a cytotoxic agent also referred to as a payload. To date, several ADCs have received market approval and more than 60 ADCs are currently in clinical trials. ADCs are one of the fastest growing classes of oncology drugs worldwide.

The payload or cytotoxic agent is the most important unit in the ADC. ADC has the capability to kill cancer cell depending on the potency of the payload. MCE provides 116 highly potent cytotoxins that contain auristatin derivatives, maytansinoids, calicheamicin, duocarmycin, pyrrolobenzodiazepines (PBDs), etc.

Boric acid is a stable and usually non-toxic group widely used in modern synthesis to form C-C and C-heteroatom bonds. Boric acid exhibits exquisite reversible coordination characteristics and can be explored as a molecular construction tool, with specific mechanisms for controlling the structure and biological characteristics of bioconjugates. Boric acid has various activities, such as anticancer, antibacterial, and antiviral activities. In drugs, boric acid mainly exists in the form of arylboronic acid. In addition to this form, heterocycles containing boric acid, such as pyridine, pyrrole, and indole derivatives, are also very useful in pharmaceutical chemistry. Molecular modification by introducing boric acid groups into bioactive molecules has been shown to alter selectivity, physicochemical, and pharmacokinetic characteristics, and improve existing activity.

MCE designs a unique collection of 165 boronic acid compounds. It is a good tool to be used for research on cancer and other diseases.

From the discovery of traditional Chinese medicine to modern antibiotics, natural products have played an important role in the drug development process. A review of all FDA-approved drugs shows that natural products and natural product-like compounds account for more than one-third of all approved drugs. Nearly half of that came from mammals, a quarter from microbes, and a quarter from plants. Over time, the proportion of microbial natural products and natural product derivatives in approved drugs has increased. Natural products have natural advantages in drug development and can be used as lead compounds in drug discovery for drug identification and mechanism research.

MCE provides a unique collection of 5,001 natural compounds and natural product-like compounds that contain saccharides and glycosides, phenylpropanoids, quinones, flavonoids, terpenoids and glycosides, steroids, alkaloid, phenols, acids and aldehydes. Natural product and natural product-like compounds library is a useful tool for drug discovery that can be used for high-throughput screening (HTS) and high-content screening (HCS).

Macrocyclic compounds (≥12-atom cyclic small molecules/peptides) have unique physicochemical properties. They form preorganized conformations with high binding affinity/selectivity, target traditional small-molecule-inaccessible proteins, and bridge small-molecule drugs and biological agents. As key protein phosphorylation enzymes, kinases are linked to tumors, COPD, etc., and are critical therapeutic targets. Traditional small-molecule kinase inhibitors lack selectivity, causing off-target toxicity, low bioavailability, and acquired resistance. Macrocycles’ semi-rigid structure restricts conformations, boosts binding selectivity, optimizes pharmacokinetics, and makes macrocyclization a core kinase inhibitor optimization strategy.

Thousands of bioactive macrocycles were curated from ChEMBL. Via Transformer, macrocyclization was converted into a chemical language translation task, enabling end-to-end macrocycle generation from linear precursors with simplified inputs. Macformer achieves efficient, automated linear molecule macrocyclization via deep learning; generated macrocycles have diversity, novelty, biocompatibility, and cover broader chemical space.

MCE collected thousands of marketed/clinical kinase inhibitors, using their fragments for macrocyclization to generate derivatives. After evaluating synthetic accessibility and physicochemical properties, a million-scale virtual macrocyclic library was built for kinase-related virtual and AI-driven screening.

Macrocyclic compounds (≥12-atom cyclic small molecules/peptides) have unique physicochemical properties. They form preorganized conformations with high binding affinity/selectivity, target traditional small-molecule-inaccessible proteins, and bridge small-molecule drugs and biological agents. As key protein phosphorylation enzymes, kinases are linked to tumors, COPD, etc., and are critical therapeutic targets. Traditional small-molecule kinase inhibitors lack selectivity, causing off-target toxicity, low bioavailability, and acquired resistance. Macrocycles’ semi-rigid structure restricts conformations, boosts binding selectivity, optimizes pharmacokinetics, and makes macrocyclization a core kinase inhibitor optimization strategy.

Thousands of bioactive macrocycles were curated from ChEMBL. Via Transformer, macrocyclization was converted into a chemical language translation task, enabling end-to-end macrocycle generation from linear precursors with simplified inputs. Macformer achieves efficient, automated linear molecule macrocyclization via deep learning; generated macrocycles have diversity, novelty, biocompatibility, and cover broader chemical space.

MCE collected thousands of marketed/clinical kinase inhibitors, using their fragments for macrocyclization to generate derivatives. After evaluating synthetic accessibility and physicochemical properties, a million-scale virtual macrocyclic library was built for kinase-related virtual and AI-driven screening.

The rising prevalence of multidrug-resistant and extensively drug-resistant bacteria, combined with emerging resistance mechanisms and the limitations of existing antibacterial drugs, creates an urgent need for novel antibacterial agents. Antibacterial compound libraries serve as key tools to support antibacterial drug screening and development.

This library features structurally diverse compounds, including small-molecule scaffolds and natural product derivatives, and exhibits diverse antibacterial mechanisms of action. For example, these compounds exert antibacterial effects by disrupting bacterial cell structures, interfering with bacterial metabolic processes, and inhibiting nucleic acid synthesis. The derivation of scaffold structures enhances their activity against drug-resistant bacteria and their selectivity against different types of bacteria. This library can be used for the high-throughput screening of novel antibacterial drug candidates and the identification of potent compounds against drug-resistant and multidrug-resistant bacteria. Additionally, it provides a reference for compound structural modification, enabling further in-depth research on the structure-activity relationships(SARs) of antibacterial drugs. It can also be applied to the exploration of bacterial resistance mechanisms and reversal strategies, as well as the discovery of antibacterial molecules that inhibit efflux pumps and restore drug susceptibility.

The library contains 10855 structurally diverse drug-like compounds. Its core compound sources include analogs of known antifungal active moleculeswith a similarity score of ≥ 0.6. MCE has collected more than 1900 antibacterial molecules. All screened compounds conform to lead-like physicochemical properties, providing valuable support for the research and development of novel antibacterial drugs.

MCE High-Affinity Iodoacetyl Agarose, a 4% highly cross-linked agarose reagent coupled with a derivative of iodoacetic acid, is ideal for conjugating sulfhydryl-containing peptide or protein for subsequent affinity purification.