First-time disclosures of potential drug candidates are the most exciting part of drug discovery conferences. Typically, they are the result of several optimization cycles, involving state-of-the-art medicinal chemistry transformations and decoration screenings. The final compounds are, therefore, the survivors among hundreds of synthesized analogs, optimized for activity and ADME properties.
This is why we thought: What similar compounds can we find for the first-time disclosures of this year using infiniSee xREAL to screen Enamine’s largest compound catalog of trillions of compounds?
A compelling challenge, given that xREAL compounds often involve one- to two-step synthesis, significantly simpler than the multi-step processes typically required for drug candidates. Using this approach, drug-like results with desirable properties were retrieved. This method is not only a convenient way to expand the toolbox around a compound of interest sophisticatedly and efficiently, but also a smart way to mine for novel chemotypes and scaffolds based on different aspects of similarity.
The infiniSee project features the following 13 first-time disclosures of drug candidates disclosed this year at the EFMC-ISMC and ACS Fall conferences:
- AZD0780: CSK9 inhibitor
- PF-07328948: BDK inhibitor
- BMS-986397: CK1α degrader
- AB521 (Casdatifan): HIF-2α inhibitor
- VVD-130037: KEAP1 activator
- BMS-976408: DGKα/ζ inhibitor
- NDI-101150: HPK1 inhibitor
- BAY2925976: ARα2C antagonist
- HRX-215: MKK4 inhibitor
- GSK484: unknown mechanism to treat malaria
- AZD4144: NLRP3 inhibitor
- CHF-6523: PI3Kδ inhibitor
- NVP-DFV890: NLRP3 inhibitor
You can download the infiniSee xREAL project file by following this link.
The project file contains 100 results in each of infiniSee xREAL’s search modes (Scaffold Hopper, Analog Hunter, Motif Matcher) for the 13 first-time disclosures drug candidates, totaling in 3,900 Enamine compounds that are commercially available. Please keep in mind, that the project file can only be opened with infiniSee xREAL. But do not worry, you can download the software here.
The image below explains how to browse through the results once you open the project in infiniSee xREAL.
The launch promotion event for infiniSee xREAL is still running until November 30, 2024. During this period, you can receive a 10% discount on all orders of xREAL compounds and test the software to the fullest without any risks or commitments.
Read more about the launch event by following this link.