asciminib

Ligand id: 8962

Name: asciminib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 103.37
Molecular weight 449.11
XLogP 3.45
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

View interactive charts of activity data from GtoPdb and ChEMBL (where available) across species

Bioactivity Comments
ABL001 has inhibitory action on cellular proliferation in vitro; GI50 1.5nM (wild type ABL1 cell line), 35nM (ABL1T315I cell line) [1]. A meeting abstract describes preclinical anti-CML action of ABL001 in combination with nilotinib (Abstract 398, ASH Annual Meeting and Exposition, San Francisco (2014)).
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
ABL proto-oncogene 1, non-receptor tyrosine kinase Hs Allosteric modulator Negative 8.6 – 9.5 pIC50 - 1
pIC50 8.6 – 9.5 (IC50 2.4x10-9 – 3x10-10 M) [1]
Description: Two assays used: a radiometric filter-binding assay and microfluidic mobility shift technology (Caliper assay).