Brief Information of the Compound and Protein
Compound Name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboxamide
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PubChem ID
CID: 64143
SID: 14886478
Canonical SMILES
Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
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Compound Formula C32H45N3O4S
Compound Structure
Protein Name
ATP-dependent translocase ABCB1
Protein Classification
Transporter
>
Primary active transporter
>
ATP-binding cassette
>
ABCB subfamily
Uniprot ID
P08183
Gene Name
ABCB1
Table of Molecular Bioactivities Related to the Compound and Protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000924 12D7-MDR1 Homo sapiens (Human)  2
1
IC50 = 5800 nM
   TI
   LI
   LO
   TS
2
IC50 = 9100 nM
   TI
   LI
   LO
   TS
CL000034 Caco-2 Homo sapiens (Human)  1
1
IC50 = 1400 nM
   TI
   LI
   LO
   TS
CL000598 hCMEC/D3 Homo sapiens (Human)  2
1
IC50 = 1700 nM
   TI
   LI
   LO
   TS
2
IC50 = 2000 nM
   TI
   LI
   LO
   TS
CL000009 LLC-PK1 Sus scrofa (Pig)  1
1
IC50 = 3400 nM
   TI
   LI
   LO
   TS
CL000036 MDCK-II Canis lupus familiaris (Dog)  1
1
IC50 = 19900 nM
   TI
   LI
   LO
   TS