Brief Information of the Compound and Protein
Compound Name
 Compound Info 
IBRUTINIB
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 PubChem ID
CID: 24821094
SID: 49837088
Canonical SMILES
Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
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Compound Formula C25H24N6O2
Compound Structure
Protein Name
 Protein Info 
Epidermal growth factor receptor
Protein Classification
Enzyme
>
Kinase
>
Protein Kinase
>
TK protein kinase group
>
Tyrosine protein kinase EGFR family
Uniprot ID
P00533
Gene Name
EGFR
Table of Molecular Bioactivities Related to the Compound and Protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000052 A-431
 Cell Line Info 
Homo sapiens (Human)  2
1
EC50 = 49 nM
   TI
   LI
   LO
   TS
2
IC50 = 101 nM
   TI
   LI
   LO
   TS
CL000077 Ba/F3
 Cell Line Info 
Mus musculus (Mouse)  1
1
GI50 = 160 nM
   TI
   LI
   LO
   TS
CL000157 NCI-H1975
 Cell Line Info 
Homo sapiens (Human)  1
1
GI50 = 1200 nM
   TI
   LI
   LO
   TS
CL000324 NCI-H3255
 Cell Line Info 
Homo sapiens (Human)  1
1
GI50 = 110 nM
   TI
   LI
   LO
   TS
CL000379 PC-9
 Cell Line Info 
Homo sapiens (Human)  1
1
GI50 = 50 nM
   TI
   LI
   LO
   TS
CL000012 Sf21
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1.7 nM
   TI
   LI
   LO
   TS
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 123 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.75 nM
2 IC50 < 1 nM
3 IC50 = 1.2 nM
4 IC50 = 2.5 nM
5 IC50 = 5.3 nM
6 IC50 = 5.6 nM
7 IC50 = 11.2 nM
8 IC50 = 12 nM
9 IC50 = 16 nM
10 IC50 = 30 nM
11 IC50 = 40 nM
12 IC50 = 51 nM
13 IC50 = 96 nM
14 Kd = 3.9 nM
15 Kd = 6.9 nM