BAY-805   Click here for help

GtoPdb Ligand ID: 12479

Synonyms: BAY805 | compound 21 [PMID: 36802665]
Compound class: Synthetic organic
Comment: BAY-805 is a non-covalent ubiquitin-specific protease 21 (USP21) inhibitor [2]. Target engagement by BAY-805 induces NF-κB activation in a cell-based reporter assay, which supports the proposition that inhibiting USP21 will reverse its role in carcinogenesis [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 132.01
Molecular weight 507.57
XLogP 5.38
No. Lipinski's rules broken 2
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Canonical SMILES CC(C)C[C@H](C(=O)NC1=NN=C(CC2=CC=C(C=C2)C#N)S1)NC(=O)C3(CCCCC3)C(F)(F)F
Isomeric SMILES CC(C)C[C@@H](NC(=O)C1(CCCCC1)C(F)(F)F)C(=O)NC2=NN=C(CC3=CC=C(C=C3)C#N)S2
InChI InChI=1S/C24H28F3N5O2S/c1-15(2)12-18(29-21(34)23(24(25,26)27)10-4-3-5-11-23)20(33)30-22-32-31-19(35-22)13-16-6-8-17(14-28)9-7-16/h6-9,15,18H,3-5,10-13H2,1-2H3,(H,29,34)(H,30,32,33)/t18-/m1/s1
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
ubiquitin specific peptidase 21 Hs Inhibitor Inhibition 8.2 pIC50 - 2
pIC50 8.2 (IC50 6x10-9 M) [2]