ZYBT1   Click here for help

GtoPdb Ligand ID: 11193

Synonyms: example 13 [WO2015132799A2]
Compound class: Synthetic organic
Comment: ZYBT1 is reported as a potent and irreversible Bruton's tyrosine kinase (BTK) inhibitor [1-2]. It is able to inhibit the ibrutinib-resistant BTKC481S mutant. ZYBT1 mediates anti-inflammatory activity in models of rheumatoid arthritis and has antiproliferative action against B-cell lymphoma xenograft tumours [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 131.92
Molecular weight 494.22
XLogP 3.33
No. Lipinski's rules broken 0
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Canonical SMILES C=CC(=O)N1CC2C(C1)CC(C2)n1nc(c2c1ncnc2N)c1ccc(cc1)C(=O)Nc1ccccn1
Isomeric SMILES C=CC(=O)N1CC2C(C1)CC(C2)n1nc(c2c1ncnc2N)c1ccc(cc1)C(=O)Nc1ccccn1
InChI InChI=1S/C27H26N8O2/c1-2-22(36)34-13-18-11-20(12-19(18)14-34)35-26-23(25(28)30-15-31-26)24(33-35)16-6-8-17(9-7-16)27(37)32-21-5-3-4-10-29-21/h2-10,15,18-20H,1,11-14H2,(H2,28,30,31)(H,29,32,37)
Bioactivity Comments
ZYBT1 inhibits BTKC481S with an IC50 of 14 nM [2].
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Bruton tyrosine kinase Hs Inhibitor Irreversible inhibition 7.8 pKi - 2
pKi 7.8 (Ki 1.4x10-8 M) [2]
Bruton tyrosine kinase Hs Inhibitor Irreversible inhibition 9.0 pIC50 - 2
pIC50 9.0 (IC50 1x10-9 M) [2]
tec protein tyrosine kinase Hs Inhibitor Inhibition 7.6 pIC50 - 2
pIC50 7.6 (IC50 2.5x10-8 M) [2]
BMX non-receptor tyrosine kinase Hs Inhibitor Inhibition 7.0 pIC50 - 2
pIC50 7.0 (IC50 9.1x10-8 M) [2]