Targeted and
Specialty Libraries
Ion Channel Focused, Lead-like and Drug-like Compounds
The IONCore Library is a computationally selected library of more than 6,000 lead-like small molecules
based on similarity to 3D pharmacophore fingerprints generated from published compounds with
activity against ion channel targets. More than 320 novel scaffolds are represented in the IONCore
Library, and in-stock analogs are available for any compound identified as a hit.
Highlights
- Lead-like and Drug-like compounds based on novel scaffolds
- Potential activity against a range of ion channels
- Custom select from more than 10,000 compounds
View the IONCore and IONSet Library product sheet
Method
Compounds showing activity against ion channel targets were extracted from public, scientific
databases. 3D conformers were generated for each agonist or antagonist compound, and 3D
pharmacophore fingerprints were generated from the 3D conformers. These fingerprints were then
compared to the 3D pharmacophore fingerprints generated for virtual compounds based on novel
scaffolds designed by ChemBridge. Virtual compounds with a high similarity to a published active
fingerprint were synthesized and included in the IONCore Library selection.
Potential Targets
Properties
IONCore Library compounds are lead-like and drug-like and have the following physiochemical and
calculated property averages:
- Molecular Weight Average: 337
- Fsp3 Average: 0.5
- clogP Average: 2.1
- TPSA Average: 59
- H-bond Donor Count Average: 0.6
- H-bond Acceptor Count Average: 3.7
- Rotatable Bound Count Average: 4.3
Format
- Download structures and custom select compounds from the NHRCore Library SDfile
- Compounds can be provided in 96-well and 384-well format
- Amounts as low as 0.25 micromole (25ul of 10mM DMSO solution) available
- Compounds are available as DMSO solutions or dry in micromole or mg amounts
For more information or a file of compound structures, please contact ChemBridge Sales