General Information of the Compound
Compound ID
CP0116478
Compound Name
1-[3-(4-benzylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2-one
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Structure
Formula
C24H30N2O
Molecular Weight
362.517
Canonical SMILES
O=C1CCc2ccccc2N1CCCN1CCC(Cc2ccccc2)CC1
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InChI
InChI=1S/C24H30N2O/c27-24-12-11-22-9-4-5-10-23(22)26(24)16-6-15-25-17-13-21(14-18-25)19-20-7-2-1-3-8-20/h1-5,7-10,21H,6,11-19H2
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InChIKey
YCGXHEJETHPGPD-UHFFFAOYSA-N
Physicochemical Property
logP
4.3106
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
23.55
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
27

"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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PubChem ID
CID: 137640201
ChEMBL ID
CHEMBL4072818
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: PT01089, Alpha-1A adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 257.04 nM
   TI
   LI
   LO
   TS
Protein ID: PT01007, Alpha-1B adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 223.87 nM
   TI
   LI
   LO
   TS
Protein ID: PT01004, Alpha-1D adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 302 nM
   TI
   LI
   LO
   TS
Protein ID: PT01179, Beta-1 adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 10232.93 nM
   TI
   LI
   LO
   TS
Protein ID: PT01494, Beta-2 adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 9549.93 nM
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 912.01 nM
   TI
   LI
   LO
   TS
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1819.7 nM
   TI
   LI
   LO
   TS
Protein ID: PT01161, D(4) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  2
1
IC50 = 169.82 nM
   TI
   LI
   LO
   TS
2
IC50 = 575.44 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1.259 nM
   TI
   LI
   LO
   TS
Protein ID: PT01310, Muscarinic acetylcholine receptor M1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  3
1
EC50 = 186.21 nM
   TI
   LI
   LO
   TS
2
IC50 = 1202.26 nM
   TI
   LI
   LO
   TS
3
IC50 = 2630.27 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 363.08 nM
   TI
   LI
   LO
   TS
Protein ID: PT01198, Muscarinic acetylcholine receptor M2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 794.33 nM
   TI
   LI
   LO
   TS
Protein ID: PT01266, Muscarinic acetylcholine receptor M3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 3019.95 nM
   TI
   LI
   LO
   TS
Protein ID: PT01156, Muscarinic acetylcholine receptor M4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  3
1
EC50 = 147.91 nM
   TI
   LI
   LO
   TS
2
IC50 = 1230.27 nM
   TI
   LI
   LO
   TS
3
IC50 = 8511.38 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 724.44 nM
   TI
   LI
   LO
   TS
Protein ID: PT01516, Muscarinic acetylcholine receptor M5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 3715.35 nM
   TI
   LI
   LO
   TS