Ligand id: 8176

Name: BS-194

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 5
Rotatable bonds 9
Topological polar surface area 114.94
Molecular weight 385.21
XLogP 2.89
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
BS-194-induced CDK inhibition translates to antitumour effects in human tumour xenografts [1]. Reported off-targets include CAMKKβ, CK1, DYRK1A, ERK1, ERK2, and IRR which have IC50 values between 1-3.7μM [1].
We have tagged CDK2 as this compound's primary molecular target for data metrics purposes only. We fully acknowledge the multi-targeted nature of BS-194 and include additional kinase interactions in the table below.
Selectivity at human enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
cyclin dependent kinase 2 Inhibitor Inhibition 8.5 pIC50 - 1
pIC50 8.5 (IC50 3x10-9 M) [1]
cyclin dependent kinase 5 Inhibitor Inhibition 7.5 pIC50 - 1
pIC50 7.5 (IC50 3x10-8 M) [1]
cyclin dependent kinase 1 Inhibitor Inhibition 7.5 pIC50 - 1
pIC50 7.5 (IC50 3.3x10-8 M) [1]
cyclin dependent kinase 9 Inhibitor Inhibition 7.1 pIC50 - 1
pIC50 7.1 (IC50 9x10-8 M) [1]
cyclin dependent kinase 7 Inhibitor Inhibition 6.6 pIC50 - 1
pIC50 6.6 (IC50 2.5x10-7 M) [1]
mitogen-activated protein kinase 15 Inhibitor Inhibition 6.5 pIC50 - 1
pIC50 6.5 (IC50 3.3x10-7 M) [1]