Brief Information of the Compound and Protein
Compound Name
 Compound Info 
8-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
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 PubChem ID
CID: 92044412
Canonical SMILES
CC(C)CCn1c(CN2CCN(CC2)C(=O)C2CC2)nc2n(C)c(=O)n(C)c(=O)c12
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Compound Formula C21H32N6O3
Compound Structure
Protein Name
 Protein Info 
Aldehyde dehydrogenase 1A1
Protein Classification
Enzyme
>
Oxidoreductase
Uniprot ID
P00352
Gene Name
ALDH1A1
Table of Molecular Bioactivities Related to the Compound and Protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000207 MIA PaCa-2
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 6790 nM
   TI
   LI
   LO
   TS
CL000848 SKOV3/TR
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 7790 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 41 nM