General Information of the Compound
Compound ID
CP0394668
Compound Name
CHEMBL1644482
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Formula
C14H19NO2
Molecular Weight
233.311
Canonical SMILES
COc1cccc(O[C@H]2C[C@@H]3CC[C@H](C2)N3)c1
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InChI
InChI=1S/C14H19NO2/c1-16-12-3-2-4-13(9-12)17-14-7-10-5-6-11(8-14)15-10/h2-4,9-11,14-15H,5-8H2,1H3/t10-,11+,14-
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InChIKey
IQNGYWRUWKYNSE-GNXNZQSNSA-N
Physicochemical Property
logP
2.357
Rotatable Bonds
3
Heavy Atom Count
17
Polar Areas
30.49
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
17

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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ChEMBL ID
CHEMBL1644482
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00884, Sodium-dependent dopamine transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 2775 nM
   TI
   LI
   LO
   TS
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000031 MDCK Canis lupus familiaris (Dog)  1
1
IC50 = 222 nM
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 369 nM
   TI
   LI
   LO
   TS