Brief Information of the Compound and Protein
Compound Name
ethyl 2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate
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PubChem ID
CID: 5049161
Canonical SMILES
CCOC(=O)CSc1nc2c3ccccc3sc2c(=O)n1CCCN1CCCC1
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Compound Formula C21H25N3O3S2
Compound Structure
Protein Name
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 Homo sapiens (Human)  1
1
IC50 > 57000 nM
   TI
   LI
   LO
   TS
CL000848 SKOV3/TR Homo sapiens (Human)  1
1
EC50 = 3040 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 20 nM
2 IC50 = 4600 nM
3 IC50 = 6890 nM
4 Ki = 230 nM