General Information of the Compound
Compound ID
CP0106025
Compound Name
(-)ISOPROTERENOL
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Structure
Formula
C11H17NO3
Molecular Weight
211.261
Canonical SMILES
CC(C)NC[C@H](O)c1ccc(O)c(O)c1
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InChI
InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1
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InChIKey
JWZZKOKVBUJMES-NSHDSACASA-N
CAS
51-31-0
Physicochemical Property
logP
1.1292
Rotatable Bonds
4
Heavy Atom Count
15
Polar Areas
72.72
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Complexity
15

"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: 443372
SID: 16251685
ChEMBL ID
CHEMBL1160723
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: PT01179, Beta-1 adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 7.943 nM
   TI
   LI
   LO
   TS
CL000025 HEK-293T Homo sapiens (Human)  4
1
EC50 = 25.12 nM
   TI
   LI
   LO
   TS
2
EC50 = 43.65 nM
   TI
   LI
   LO
   TS
3
EC50 = 50.12 nM
   TI
   LI
   LO
   TS
4
EC50 = 52.48 nM
   TI
   LI
   LO
   TS
Protein ID: PT06365, Beta-1 adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
Ki = 220 nM
   TI
   LI
   LO
   TS
Protein ID: PT01494, Beta-2 adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  4
1
EC50 = 6.31 nM
   TI
   LI
   LO
   TS
2
EC50 = 19.95 nM
   TI
   LI
   LO
   TS
3
EC50 = 25.12 nM
   TI
   LI
   LO
   TS
4
EC50 = 45.71 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 39.81 nM
   TI
   LI
   LO
   TS
2
Ki = 46 nM
   TI
   LI
   LO
   TS
CL000102 U-87MG ATCC Homo sapiens (Human)  1
1
IC50 = 0.05 nM
   TI
   LI
   LO
   TS
Protein ID: PT06412, Beta-2 adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000331 DDT1-MF2 Mesocricetus auratus (Golden hamster)  2
1
EC50 = 20 nM
   TI
   LI
   LO
   TS
2
Ki = 136 nM
   TI
   LI
   LO
   TS
Protein ID: PT01493, Beta-3 adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 39.81 nM
   TI
   LI
   LO
   TS
Protein ID: PT01065, Serine/threonine-protein kinase mTOR
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001056 MEF-1 [Mouse fibroblast] Mus musculus (Mouse)  1
1
Potency = 23280.9 nM
   TI
   LI
   LO
   TS