BAY-8400   Click here for help

GtoPdb Ligand ID: 11732

Synonyms: BAY8400 | compound 25 [PMID: 34428039]
Compound class: Synthetic organic
Comment: BAY-8400 is a potent inhibitor of DNA-dependent protein kinase (DNA-PK) [1]. DNA-PK is required for DNA repair via non-homologous end joining, and is a cancer drug target.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 65.2
Molecular weight 393.14
XLogP 4.54
No. Lipinski's rules broken 0
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Canonical SMILES FC(c1cncc(c1)c1ccc2c(c1)n1c(cn2)nnc1C1=CCCOCC1)F
Isomeric SMILES FC(F)c1cncc(c1)c1ccc2ncc3nnc(C4=CCCOCC4)n3c2c1
InChI InChI=1S/C21H17F2N5O/c22-20(23)16-8-15(10-24-11-16)14-3-4-17-18(9-14)28-19(12-25-17)26-27-21(28)13-2-1-6-29-7-5-13/h2-4,8-12,20H,1,5-7H2
Bioactivity Comments
In vivo BAY-8400-induced DNA-PK inhibition synergises with DNA damage-inducing targeted alpha therapy to produce potent anti-tumour activity.
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
protein kinase, DNA-activated, catalytic subunit Hs Inhibitor Inhibition 7.1 pIC50 - 1
pIC50 7.1 (IC50 8.1x10-8 M) [1]
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit beta Hs Inhibitor Inhibition 6.9 pIC50 - 1
pIC50 6.9 (IC50 1.17x10-7 M) [1]
ATR serine/threonine kinase Hs Inhibitor Inhibition 6.4 pIC50 - 1
pIC50 6.4 (IC50 3.94x10-7 M) [1]
ATM serine/threonine kinase Hs Inhibitor Inhibition 4.7 pIC50 - 1
pIC50 4.7 (IC50 1.93x10-5 M) [1]