Name: CRBN Molecular Glues Library
Brand: TargetMol
SKU: L9800

CRBN Molecular Glues Library

Catalog No. L9800

CRBN (Cereblon) compounds are a class of molecules that interact with the Cereblon protein, typically used to regulate protein degradation or function. Cereblon serves as a substrate recognition subunit in the E3 ubiquitin ligase complex, playing a crucial role in the ubiquitin-proteasome system (UPS). By binding to small molecule compounds, Cereblon can alter its substrate specificity, leading to the ubiquitination and degradation of specific proteins. This mechanism has significant applications in drug development, particularly in the field of targeted protein degradation. CRBN compounds hold substantial promise in this domain, as novel CRBN ligands in the form of molecular glues or PROTACs can be designed to develop innovative therapies for various diseases, including cancer, autoimmune disorders, and neurodegenerative conditions.
The CRBN molecular glue library leverages extensive industry knowledge in drug discovery, innovative data integration methods, and robust software and engineering capabilities to build an integrated technology platform. This platform focuses on target pocket studies, molecular generation, ultra-high-throughput virtual screening, rational design, and drug-likeness optimization. It aims to enhance efficiency and success rates in multiple critical stages of new drug development, from hit identification to preclinical candidate selection.

Construction Methods

Molecular Generation System:

Based on high-quality molecular and property datasets and innovative molecular representations, the system fully utilizes the extended capabilities of AI pre-training systems and other AI algorithms for learning and predicting molecular attributes. This results in a multi-dimensional molecular generation system capable of rapidly generating millions of compounds from scratch based on target pocket three-dimensional structures or reference molecules. This approach effectively supports the discovery of active molecular scaffolds for both novel and follow-up innovative targets.

Molecular Optimization System:

Utilizing an internally developed database mapping compound features to activity and drug-likeness, along with deep insights into computational chemistry, the molecular optimization system employs deep learning and rule-based statistics. It provides recommendations for molecules or functional groups during the HIT-PCC stage to address common drug-likeness issues, accelerating the optimization process post-hit identification according to medicinal chemistry needs.

Library Characteristics

The library contains 2,810 CRBN-based molecular glue compounds with molecular weights ranging from 250 to 550 Da. A notable feature is the high proportion of sp³-hybridized carbon atoms, which are associated with higher three-dimensional complexity, better solubility, and lower planarity. These characteristics generally correlate with superior drug development potential, as sp³-enriched compounds often exhibit higher selectivity, lower toxicity, and improved pharmacokinetic properties.

All products from TargetMol are for Research Use Only. Not for Human or Veterinary or Therapeutic Use.

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Product Description

Fragment Sources in the Library The structural fragments in the library are derived from three primary sources: Clinical Compounds: Molecules that have undergone testing in clinical trials. Patent Compounds: Molecules disclosed in patent filings. Literature Compounds: Molecules reported in peer-reviewed scientific publications.

Design Strategies The design strategy incorporates two key approaches: Rational Design (1,824 compounds): This approach involves designing compounds using structure-based drug design (SBDD) or fragment-based drug design (FBDD) methodologies, tailored to specific biological targets or mechanisms. Rational design heavily depends on an in-depth understanding of the target structure and leverages computational chemistry tools such as molecular docking, molecular dynamics simulations, and other predictive modeling techniques. Screening from Commercial databases: Commercial databases offer a vast array of diverse molecules. To identify potential candidates, screening is conducted based on predefined criteria, including molecular weight, degree of sp³ hybridization, drug-likeness, and other relevant properties.

BM Scaffold Coverage The library encompasses 1,171 distinct BM scaffolds, highlighting its extensive chemical diversity. The BM scaffold concept refers to the Bemis-Murcko framework classification, which categorizes molecules based on their core structural elements.

Compound Format Compounds are supplied in solution format, with each compound provided as 10 µL at a concentration of 10 mM, stored in 384-well plates.