A-443654

Ligand id: 8204

Name: A-443654

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 92.61
Molecular weight 397.19
XLogP 4.21
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

View interactive charts of activity data from ChEMBL and GtoPdb across species (New!)

Bioactivity Comments
In a selectivity profile screen of 220 kinases, A-443654 is reported to inhibit 47 additional kinases by >90% using 1μM compound [3]. These off-targets include CAMK2D, MRCK alpha and beta, CLK1, -2 and -3, DYRK1A, -1B and -3, GRK7, GSK3β, the MAP kinases GCK, HGK and KHS1, MINK1 and others [3].
Selectivity at human enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
AKT serine/threonine kinase 1 Inhibitor Inhibition 9.8 pKi - 2
pKi 9.8 (Ki 1.6x10-10 M) [2]
AKT serine/threonine kinase 2 Inhibitor Inhibition ~9.8 pKi - 2
pKi ~9.8 (Ki ~1.6x10-10 M) [2]
AKT serine/threonine kinase 3 Inhibitor Inhibition ~9.8 pKi - 2
pKi ~9.8 (Ki ~1.6x10-10 M) [2]
CDC42 binding protein kinase beta Inhibitor Inhibition - - - 3
[3]
Description: Measured as % inhibition using 1μM compound.
phosphorylase kinase catalytic subunit gamma 1 Inhibitor Inhibition - - - 3
[3]
Description: Measured as % inhibition using 1μM compound.